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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/ReRNA1-c44d8333/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA1-c44d8333/inputs/seq.fa: 1 curr_seq: _CGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCACCACGUUGGCGAAGCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.........)))....._ nucl1: 2, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 1, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 0, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 14 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. 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: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_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: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -0.313310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -0.313310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787034 (E_RNA) where: Base-Base interactions energy: -1.297 where: short stacking energy: -1.297 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 75.474 (S_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: -120.603886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.603886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.644476 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -38.158 Base-Backbone interact. energy: -0.228 local terms energy: -60.459972 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -157.141977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.141977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486393 (E_RNA) where: Base-Base interactions energy: -106.222 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.075 local terms energy: -51.189143 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -185.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.791309 (E_RNA) where: Base-Base interactions energy: -125.437 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.174 local terms energy: -60.180798 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -157.420366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.420366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.586346 (E_RNA) where: Base-Base interactions energy: -93.573 where: short stacking energy: -47.385 Base-Backbone interact. energy: -0.483 local terms energy: -67.530433 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -144.149686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.149686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.192646 (E_RNA) where: Base-Base interactions energy: -94.828 where: short stacking energy: -49.109 Base-Backbone interact. energy: -1.119 local terms energy: -48.244957 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -105.155831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284852 (E_RNA) where: Base-Base interactions energy: -62.447 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.135 local terms energy: -45.702677 where: bonds (distance) C4'-P energy: -6.046 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -155.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.079300 (E_RNA) where: Base-Base interactions energy: -91.924 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.163 local terms energy: -62.992142 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -146.930706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.930706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.946327 (E_RNA) where: Base-Base interactions energy: -91.866 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.001 local terms energy: -55.079495 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -90.180202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.180202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.228241 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -19.674 Base-Backbone interact. energy: -0.374 local terms energy: -39.596757 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -91.231922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.231922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.499402 (E_RNA) where: Base-Base interactions energy: -51.690 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.105 local terms energy: -49.704667 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -129.775061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.775061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.458920 (E_RNA) where: Base-Base interactions energy: -73.849 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.010 local terms energy: -57.600698 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. 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: -201.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737456 (E_RNA) where: Base-Base interactions energy: -139.683 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.219 local terms energy: -61.835760 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -192.466126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.550181 (E_RNA) where: Base-Base interactions energy: -125.308 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.017 local terms energy: -67.225217 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -173.752274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.752274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661090 (E_RNA) where: Base-Base interactions energy: -119.884 where: short stacking energy: -53.113 Base-Backbone interact. energy: -0.454 local terms energy: -58.323183 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -167.704952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.704952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.734860 (E_RNA) where: Base-Base interactions energy: -112.132 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.019 local terms energy: -55.583699 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -170.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.020479 (E_RNA) where: Base-Base interactions energy: -116.174 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.275 local terms energy: -54.571630 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -153.603231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.603231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.672666 (E_RNA) where: Base-Base interactions energy: -102.826 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.011 local terms energy: -50.836125 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -108.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.789357 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -20.087 Base-Backbone interact. energy: -0.200 local terms energy: -45.500053 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. 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: -130.848087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.848087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.072926 (E_RNA) where: Base-Base interactions energy: -83.190 where: short stacking energy: -36.888 Base-Backbone interact. energy: 2.888 local terms energy: -50.771224 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -81.658093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.658093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.580516 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -9.517 Base-Backbone interact. energy: -1.038 local terms energy: -42.988252 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: 5.975 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -186.767440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.767440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.796948 (E_RNA) where: Base-Base interactions energy: -128.793 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.208 local terms energy: -57.795674 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -151.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.727611 (E_RNA) where: Base-Base interactions energy: -84.826 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.002 local terms energy: -67.900022 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -185.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.336474 (E_RNA) where: Base-Base interactions energy: -125.827 where: short stacking energy: -50.355 Base-Backbone interact. energy: -0.947 local terms energy: -62.561712 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -187.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.307333 (E_RNA) where: Base-Base interactions energy: -124.905 where: short stacking energy: -51.066 Base-Backbone interact. energy: -0.145 local terms energy: -62.257290 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -187.444819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.486638 (E_RNA) where: Base-Base interactions energy: -125.421 where: short stacking energy: -61.980 Base-Backbone interact. energy: -0.270 local terms energy: -61.795412 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -174.253953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.253953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.279062 (E_RNA) where: Base-Base interactions energy: -112.671 where: short stacking energy: -42.803 Base-Backbone interact. energy: -0.174 local terms energy: -61.433458 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -103.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.470391 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -33.387 Base-Backbone interact. energy: 0.569 local terms energy: -46.674409 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -134.679537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.679537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.859185 (E_RNA) where: Base-Base interactions energy: -90.817 where: short stacking energy: -41.390 Base-Backbone interact. energy: -0.144 local terms energy: -43.898134 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -127.478511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.478511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.478511 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.269 local terms energy: -44.059144 where: bonds (distance) C4'-P energy: -2.724 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.616344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.616344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.626431 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.347 local terms energy: -46.365652 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -197.668508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.668508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.668508 (E_RNA) where: Base-Base interactions energy: -128.303 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.007 local terms energy: -69.358049 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -200.170382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.170382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.134915 (E_RNA) where: Base-Base interactions energy: -143.544 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.586 local terms energy: -63.005115 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -154.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.903759 (E_RNA) where: Base-Base interactions energy: -91.188 where: short stacking energy: -44.400 Base-Backbone interact. energy: -0.093 local terms energy: -63.622463 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -198.909594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.909594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037263 (E_RNA) where: Base-Base interactions energy: -133.445 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.082 local terms energy: -65.510194 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -203.778502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.778502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.047222 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.760 local terms energy: -60.077390 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -179.166720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.166720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.166720 (E_RNA) where: Base-Base interactions energy: -111.601 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.296 local terms energy: -67.269683 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -163.064987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.064987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.200567 (E_RNA) where: Base-Base interactions energy: -107.262 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.335 local terms energy: -55.603927 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -163.641379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.641379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.641379 (E_RNA) where: Base-Base interactions energy: -106.041 where: short stacking energy: -46.349 Base-Backbone interact. energy: -1.256 local terms energy: -56.345137 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -145.908350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.003811 (E_RNA) where: Base-Base interactions energy: -96.929 where: short stacking energy: -38.120 Base-Backbone interact. energy: -0.462 local terms energy: -48.613025 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -136.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.506600 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.055 local terms energy: -55.381449 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -194.941582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.941582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.233133 (E_RNA) where: Base-Base interactions energy: -130.104 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.300 local terms energy: -69.829690 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -195.210569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.210569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.222557 (E_RNA) where: Base-Base interactions energy: -124.577 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.093 local terms energy: -70.552671 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -198.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.259914 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -60.690 Base-Backbone interact. energy: -0.114 local terms energy: -64.490358 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -170.604375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.604375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.723419 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -61.981 Base-Backbone interact. energy: 0.730 local terms energy: -55.635697 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -194.746395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.746395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.128981 (E_RNA) where: Base-Base interactions energy: -129.744 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.017 local terms energy: -65.368107 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -179.819278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.819278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908702 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.435 local terms energy: -62.910088 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -187.288840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.288840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.288840 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -56.565 Base-Backbone interact. energy: -1.516 local terms energy: -54.152300 where: bonds (distance) C4'-P energy: -8.349 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -154.323378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.323378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.369866 (E_RNA) where: Base-Base interactions energy: -98.158 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.221 local terms energy: -55.990731 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -147.647345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.647345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.089291 (E_RNA) where: Base-Base interactions energy: -92.397 where: short stacking energy: -38.514 Base-Backbone interact. energy: -0.132 local terms energy: -55.559617 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -138.711543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.711543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711543 (E_RNA) where: Base-Base interactions energy: -89.919 where: short stacking energy: -35.241 Base-Backbone interact. energy: 0.332 local terms energy: -49.124628 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -2.322 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -185.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.459743 (E_RNA) where: Base-Base interactions energy: -124.445 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.243 local terms energy: -65.771592 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -203.716614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.716614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.716614 (E_RNA) where: Base-Base interactions energy: -139.925 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.107 local terms energy: -63.685235 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -13.337 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: 7 Temperature: 1.000000 Total energy: -207.897113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.897113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.897113 (E_RNA) where: Base-Base interactions energy: -135.030 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.141 local terms energy: -72.725873 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -22.011 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: 7 Temperature: 1.050000 Total energy: -198.151655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.151655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.162985 (E_RNA) where: Base-Base interactions energy: -132.283 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.003 local terms energy: -65.877126 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -149.513602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.513602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532647 (E_RNA) where: Base-Base interactions energy: -93.060 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.764 local terms energy: -55.708373 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -171.089020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.089020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.506624 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -54.227 Base-Backbone interact. energy: -0.082 local terms energy: -48.881843 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: 0.077 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -170.337884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.337884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.363009 (E_RNA) where: Base-Base interactions energy: -110.956 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.189 local terms energy: -59.218048 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -138.458272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.458272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.465839 (E_RNA) where: Base-Base interactions energy: -89.369 where: short stacking energy: -38.086 Base-Backbone interact. energy: 0.169 local terms energy: -49.265309 where: bonds (distance) C4'-P energy: -8.996 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -151.493179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.493179 (E_RNA) where: Base-Base interactions energy: -99.567 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.010 local terms energy: -51.916698 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -8.777 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: 7 Temperature: 1.350000 Total energy: -150.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.168763 (E_RNA) where: Base-Base interactions energy: -99.987 where: short stacking energy: -56.973 Base-Backbone interact. energy: -0.081 local terms energy: -50.100587 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -8.930 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -10.945 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -182.046163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.046163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.184867 (E_RNA) where: Base-Base interactions energy: -126.057 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.158 local terms energy: -58.969901 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -198.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.953077 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -63.040 Base-Backbone interact. energy: -1.080 local terms energy: -64.688618 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -203.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.737840 (E_RNA) where: Base-Base interactions energy: -137.459 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.005 local terms energy: -66.273917 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -211.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.410886 (E_RNA) where: Base-Base interactions energy: -143.178 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.000 local terms energy: -68.232590 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -6.768 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -184.214841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.214841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.296721 (E_RNA) where: Base-Base interactions energy: -115.449 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.182 local terms energy: -68.665543 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -161.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.118091 (E_RNA) where: Base-Base interactions energy: -111.276 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.391 local terms energy: -49.451851 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -168.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.594145 (E_RNA) where: Base-Base interactions energy: -113.515 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.494 local terms energy: -54.585060 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -145.980388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.980388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980388 (E_RNA) where: Base-Base interactions energy: -88.892 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.019 local terms energy: -57.068490 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -142.279802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.279802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.279802 (E_RNA) where: Base-Base interactions energy: -92.520 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.529 local terms energy: -49.230252 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -3.127 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -134.473159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.473159 (E_RNA) where: Base-Base interactions energy: -85.653 where: short stacking energy: -41.074 Base-Backbone interact. energy: -0.389 local terms energy: -48.430983 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -4.912 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -186.365399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.365399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.134373 (E_RNA) where: Base-Base interactions energy: -123.261 where: short stacking energy: -55.543 Base-Backbone interact. energy: -0.137 local terms energy: -66.736247 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -188.058373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.058373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.740641 (E_RNA) where: Base-Base interactions energy: -128.004 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.326 local terms energy: -60.410651 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -192.721757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.738625 (E_RNA) where: Base-Base interactions energy: -125.735 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.055 local terms energy: -66.949215 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -194.641173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.641173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.664917 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.005 local terms energy: -63.826125 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -181.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.702624 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -58.484 Base-Backbone interact. energy: -0.098 local terms energy: -54.475478 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -168.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.893210 (E_RNA) where: Base-Base interactions energy: -113.521 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.497 local terms energy: -54.874840 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -171.856612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.856612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869822 (E_RNA) where: Base-Base interactions energy: -110.142 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.726 local terms energy: -61.001876 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -147.628807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.628807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.633881 (E_RNA) where: Base-Base interactions energy: -98.227 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.202 local terms energy: -49.204449 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -153.461283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.461283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.468795 (E_RNA) where: Base-Base interactions energy: -104.259 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.130 local terms energy: -49.080190 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -146.969961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.969961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.017397 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.258 local terms energy: -48.102938 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -211.964766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.964766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004409 (E_RNA) where: Base-Base interactions energy: -137.158 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.164 local terms energy: -74.682480 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -189.756367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.756367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.264632 (E_RNA) where: Base-Base interactions energy: -130.774 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.755 local terms energy: -63.735867 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -205.985915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.985915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.139965 (E_RNA) where: Base-Base interactions energy: -137.684 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.006 local terms energy: -68.449874 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -191.614329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.679810 (E_RNA) where: Base-Base interactions energy: -132.353 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.060 local terms energy: -59.266602 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -191.772173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.772173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.795454 (E_RNA) where: Base-Base interactions energy: -127.990 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.020 local terms energy: -63.785857 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -153.073514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.073514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.077286 (E_RNA) where: Base-Base interactions energy: -97.191 where: short stacking energy: -54.156 Base-Backbone interact. energy: 2.042 local terms energy: -57.928495 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -148.726919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.726919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.823027 (E_RNA) where: Base-Base interactions energy: -98.856 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.060 local terms energy: -49.907276 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -6.078 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -153.022023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.022023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.119834 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -42.781 Base-Backbone interact. energy: -0.156 local terms energy: -48.812324 where: bonds (distance) C4'-P energy: -2.976 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -144.526828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.526828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.846211 (E_RNA) where: Base-Base interactions energy: -89.287 where: short stacking energy: -42.975 Base-Backbone interact. energy: -0.135 local terms energy: -55.424065 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -134.289781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.289781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.432243 (E_RNA) where: Base-Base interactions energy: -84.104 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.668 local terms energy: -49.659555 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -208.563963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.563963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.563963 (E_RNA) where: Base-Base interactions energy: -135.071 where: short stacking energy: -55.959 Base-Backbone interact. energy: -0.818 local terms energy: -72.674967 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -17.324 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: 11 Temperature: 0.950000 Total energy: -211.067320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121998 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.335 local terms energy: -73.106106 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -187.604655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.604655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.598028 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.074 local terms energy: -57.966623 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -189.880315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.880315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.888878 (E_RNA) where: Base-Base interactions energy: -130.084 where: short stacking energy: -58.516 Base-Backbone interact. energy: -0.038 local terms energy: -59.766653 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -182.181737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.181737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.181737 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.348 local terms energy: -66.187112 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -7.428 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: 11 Temperature: 1.150000 Total energy: -172.837695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.837695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.837695 (E_RNA) where: Base-Base interactions energy: -118.475 where: short stacking energy: -42.980 Base-Backbone interact. energy: -0.193 local terms energy: -54.168948 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -2.765 tors. eta vs tors. theta energy: -8.434 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -134.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.963551 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -35.244 Base-Backbone interact. energy: -0.165 local terms energy: -51.670172 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -159.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.584296 (E_RNA) where: Base-Base interactions energy: -101.481 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.065 local terms energy: -58.038600 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -8.543 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: 11 Temperature: 1.300000 Total energy: -139.975431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.975431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.975431 (E_RNA) where: Base-Base interactions energy: -92.522 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.590 local terms energy: -46.864002 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -3.576 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: 11 Temperature: 1.350000 Total energy: -131.845788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.845788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.124707 (E_RNA) where: Base-Base interactions energy: -79.564 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.045 local terms energy: -52.515872 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -217.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491527 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.001 local terms energy: -75.443722 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -18.551 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: 12 Temperature: 0.950000 Total energy: -207.971455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.008710 (E_RNA) where: Base-Base interactions energy: -139.879 where: short stacking energy: -61.681 Base-Backbone interact. energy: -1.032 local terms energy: -67.098231 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -212.237139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.237139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.246234 (E_RNA) where: Base-Base interactions energy: -149.906 where: short stacking energy: -58.319 Base-Backbone interact. energy: 1.940 local terms energy: -64.280029 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -195.164108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757123 (E_RNA) where: Base-Base interactions energy: -139.363 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.334 local terms energy: -63.059663 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 7.593 (S_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: 12 Temperature: 1.100000 Total energy: -173.065936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.065936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.065936 (E_RNA) where: Base-Base interactions energy: -122.733 where: short stacking energy: -52.755 Base-Backbone interact. energy: 0.156 local terms energy: -50.488946 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -11.259 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: 12 Temperature: 1.150000 Total energy: -170.996282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.996282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063292 (E_RNA) where: Base-Base interactions energy: -115.951 where: short stacking energy: -51.454 Base-Backbone interact. energy: -0.073 local terms energy: -55.040031 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -141.602496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.602496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.620920 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -46.638 Base-Backbone interact. energy: 0.412 local terms energy: -61.052366 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -7.008 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -168.781742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.781742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.831351 (E_RNA) where: Base-Base interactions energy: -114.715 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.045 local terms energy: -54.070617 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -2.985 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -136.033936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.033936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033936 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -42.804 Base-Backbone interact. energy: 0.089 local terms energy: -46.340337 where: bonds (distance) C4'-P energy: -5.045 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -130.233830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.233830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511552 (E_RNA) where: Base-Base interactions energy: -87.810 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.243 local terms energy: -42.458486 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -9.077 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -213.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.584725 (E_RNA) where: Base-Base interactions energy: -144.583 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.006 local terms energy: -68.995963 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -213.624552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.624552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627894 (E_RNA) where: Base-Base interactions energy: -144.911 where: short stacking energy: -64.868 Base-Backbone interact. energy: -0.093 local terms energy: -68.623472 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -208.070237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095970 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -58.237 Base-Backbone interact. energy: -1.248 local terms energy: -67.769195 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -196.508990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.508990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.455490 (E_RNA) where: Base-Base interactions energy: -135.820 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.026 local terms energy: -68.608977 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -183.191102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209830 (E_RNA) where: Base-Base interactions energy: -124.534 where: short stacking energy: -47.460 Base-Backbone interact. energy: 0.055 local terms energy: -58.730004 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -167.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.859259 (E_RNA) where: Base-Base interactions energy: -103.662 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.003 local terms energy: -64.193689 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -158.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.658094 (E_RNA) where: Base-Base interactions energy: -98.101 where: short stacking energy: -53.213 Base-Backbone interact. energy: 0.073 local terms energy: -60.630529 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -165.670346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.670346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.843955 (E_RNA) where: Base-Base interactions energy: -102.231 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.006 local terms energy: -63.606434 where: bonds (distance) C4'-P energy: -8.589 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -159.008757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.008757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.273288 (E_RNA) where: Base-Base interactions energy: -111.588 where: short stacking energy: -45.080 Base-Backbone interact. energy: -0.253 local terms energy: -47.432698 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -130.962937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.962937 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -33.571 Base-Backbone interact. energy: 1.352 local terms energy: -54.434093 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -4.135 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -221.146772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.146772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197980 (E_RNA) where: Base-Base interactions energy: -161.947 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.311 local terms energy: -58.939349 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -215.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.643269 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.212 local terms energy: -69.873688 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -200.114974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.114974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.150320 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.139 local terms energy: -68.730992 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -204.348060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.348060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348060 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.199 local terms energy: -65.560881 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -17.830 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -184.040499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.040499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.092592 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.137 local terms energy: -56.257142 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -185.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562368 (E_RNA) where: Base-Base interactions energy: -128.980 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.018 local terms energy: -56.564802 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -2.953 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -151.515957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.515957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.627221 (E_RNA) where: Base-Base interactions energy: -91.553 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.897 local terms energy: -59.177571 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -160.261581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.261581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.261581 (E_RNA) where: Base-Base interactions energy: -100.853 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.005 local terms energy: -59.403263 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -12.679 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -146.396985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.488605 (E_RNA) where: Base-Base interactions energy: -85.222 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.075 local terms energy: -61.191687 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -155.789515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.789515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.909434 (E_RNA) where: Base-Base interactions energy: -96.023 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.102 local terms energy: -59.784046 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -217.950764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.950764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.950764 (E_RNA) where: Base-Base interactions energy: -148.720 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.097 local terms energy: -69.133634 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -16.357 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: 15 Temperature: 0.950000 Total energy: -205.746151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.746151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.746151 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.008 local terms energy: -67.380085 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -197.694447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.766857 (E_RNA) where: Base-Base interactions energy: -134.504 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.619 local terms energy: -66.644598 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -190.145550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.145550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.242860 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.164 local terms energy: -58.573629 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -194.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.097762 (E_RNA) where: Base-Base interactions energy: -128.842 where: short stacking energy: -56.408 Base-Backbone interact. energy: -1.864 local terms energy: -64.391905 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -176.095900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.095900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.291949 (E_RNA) where: Base-Base interactions energy: -115.173 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.128 local terms energy: -60.991266 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -170.351709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.351709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.884248 (E_RNA) where: Base-Base interactions energy: -107.721 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.191 local terms energy: -62.972254 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -167.224353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.323341 (E_RNA) where: Base-Base interactions energy: -103.395 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.637 local terms energy: -63.291520 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -174.548231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.548231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.588008 (E_RNA) where: Base-Base interactions energy: -121.323 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.101 local terms energy: -53.163571 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -2.878 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -157.292270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.292270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.474881 (E_RNA) where: Base-Base interactions energy: -114.235 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.124 local terms energy: -43.116462 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -205.593553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.593553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.600031 (E_RNA) where: Base-Base interactions energy: -143.125 where: short stacking energy: -58.360 Base-Backbone interact. energy: 0.981 local terms energy: -63.456364 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -205.076430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.076430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.112730 (E_RNA) where: Base-Base interactions energy: -140.645 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.117 local terms energy: -64.350934 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -201.071041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.071041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.335917 (E_RNA) where: Base-Base interactions energy: -143.280 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.154 local terms energy: -65.901720 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -184.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.902426 (E_RNA) where: Base-Base interactions energy: -128.942 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.311 local terms energy: -55.649229 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -186.668253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.668253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.668253 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -56.154 Base-Backbone interact. energy: -0.043 local terms energy: -67.695049 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -179.528664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.528664 (E_RNA) where: Base-Base interactions energy: -115.567 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.405 local terms energy: -63.556091 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -165.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.123678 (E_RNA) where: Base-Base interactions energy: -106.341 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.304 local terms energy: -59.479312 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -158.851662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.851662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.999466 (E_RNA) where: Base-Base interactions energy: -91.737 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.199 local terms energy: -67.063057 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -187.849426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.849426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.054666 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.110 local terms energy: -52.149675 where: bonds (distance) C4'-P energy: -4.954 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -147.854258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.854258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.872567 (E_RNA) where: Base-Base interactions energy: -101.428 where: short stacking energy: -40.172 Base-Backbone interact. energy: -0.309 local terms energy: -46.135495 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -210.479501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.479501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589974 (E_RNA) where: Base-Base interactions energy: -142.474 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.063 local terms energy: -68.052940 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -206.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.722992 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.722 local terms energy: -74.105692 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -210.272235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.272235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.286175 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.052 local terms energy: -67.076455 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -202.220791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.220791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.220791 (E_RNA) where: Base-Base interactions energy: -141.703 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.176 local terms energy: -60.341858 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -183.086026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.086026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.086026 (E_RNA) where: Base-Base interactions energy: -114.326 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.291 local terms energy: -68.469105 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -181.995617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.995617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995617 (E_RNA) where: Base-Base interactions energy: -120.920 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.111 local terms energy: -60.965420 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -168.035827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.035827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.053194 (E_RNA) where: Base-Base interactions energy: -112.269 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.026 local terms energy: -55.758341 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -169.221522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.221522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.313772 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.050 local terms energy: -52.210037 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -156.900760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.900760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.904151 (E_RNA) where: Base-Base interactions energy: -96.437 where: short stacking energy: -39.585 Base-Backbone interact. energy: 0.011 local terms energy: -60.478470 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -155.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.611759 (E_RNA) where: Base-Base interactions energy: -103.038 where: short stacking energy: -43.402 Base-Backbone interact. energy: 2.013 local terms energy: -54.586487 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -202.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.192290 (E_RNA) where: Base-Base interactions energy: -139.833 where: short stacking energy: -61.760 Base-Backbone interact. energy: 0.801 local terms energy: -71.160449 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -208.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.080756 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.302 local terms energy: -66.768506 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -202.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697085 (E_RNA) where: Base-Base interactions energy: -142.445 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.381 local terms energy: -59.871778 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -197.800486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.800486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.800486 (E_RNA) where: Base-Base interactions energy: -144.063 where: short stacking energy: -56.155 Base-Backbone interact. energy: 0.023 local terms energy: -53.760763 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -9.138 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -196.253519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.253519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389033 (E_RNA) where: Base-Base interactions energy: -135.076 where: short stacking energy: -53.434 Base-Backbone interact. energy: -0.124 local terms energy: -61.188654 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -165.750123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.750123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.783239 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -50.520 Base-Backbone interact. energy: -0.047 local terms energy: -58.458428 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -176.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.122487 (E_RNA) where: Base-Base interactions energy: -109.632 where: short stacking energy: -49.143 Base-Backbone interact. energy: -0.109 local terms energy: -66.381668 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -161.956400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.956400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.986896 (E_RNA) where: Base-Base interactions energy: -105.844 where: short stacking energy: -46.922 Base-Backbone interact. energy: -0.126 local terms energy: -56.017504 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -165.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.006697 (E_RNA) where: Base-Base interactions energy: -118.139 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.068 local terms energy: -47.798972 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -153.564389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.564389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.564389 (E_RNA) where: Base-Base interactions energy: -104.975 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.066 local terms energy: -48.523195 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -9.621 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -203.463547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.463547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.634655 (E_RNA) where: Base-Base interactions energy: -141.175 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.085 local terms energy: -70.374562 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -202.559017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.559017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.729566 (E_RNA) where: Base-Base interactions energy: -135.871 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.198 local terms energy: -66.660810 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -191.414443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.414443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.876566 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.124 local terms energy: -53.119466 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -197.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.278160 (E_RNA) where: Base-Base interactions energy: -135.049 where: short stacking energy: -53.014 Base-Backbone interact. energy: -0.100 local terms energy: -62.129935 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -191.184792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.184792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232520 (E_RNA) where: Base-Base interactions energy: -126.459 where: short stacking energy: -52.183 Base-Backbone interact. energy: -0.051 local terms energy: -64.722294 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -175.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.577857 (E_RNA) where: Base-Base interactions energy: -117.778 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.183 local terms energy: -57.616871 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -177.453763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.453763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518030 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -51.600 Base-Backbone interact. energy: -0.156 local terms energy: -61.760448 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -140.535958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.535958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.535958 (E_RNA) where: Base-Base interactions energy: -91.410 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.961 local terms energy: -48.164971 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -0.811 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: 19 Temperature: 1.300000 Total energy: -146.694043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.694043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.944333 (E_RNA) where: Base-Base interactions energy: -92.502 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.107 local terms energy: -54.336106 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -125.117666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.234380 (E_RNA) where: Base-Base interactions energy: -79.580 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.026 local terms energy: -45.628198 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -213.571062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.571062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571062 (E_RNA) where: Base-Base interactions energy: -144.294 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.042 local terms energy: -69.234864 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -204.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644425 (E_RNA) where: Base-Base interactions energy: -140.640 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.440 local terms energy: -71.564345 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -202.330121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.330121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.393181 (E_RNA) where: Base-Base interactions energy: -135.156 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.165 local terms energy: -67.072208 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -173.415414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.415414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.436994 (E_RNA) where: Base-Base interactions energy: -115.144 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.217 local terms energy: -58.076097 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -188.818647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.818647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.990408 (E_RNA) where: Base-Base interactions energy: -118.429 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.697 local terms energy: -69.864459 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -186.288120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.288120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.686250 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.053 local terms energy: -63.163835 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -148.769309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.769309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.769309 (E_RNA) where: Base-Base interactions energy: -92.774 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.222 local terms energy: -55.773067 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -5.246 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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -162.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493410 (E_RNA) where: Base-Base interactions energy: -101.221 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.055 local terms energy: -61.217199 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -131.561990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.561990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.561990 (E_RNA) where: Base-Base interactions energy: -88.667 where: short stacking energy: -42.426 Base-Backbone interact. energy: -0.220 local terms energy: -42.675682 where: bonds (distance) C4'-P energy: 1.779 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -11.538 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -157.289632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.289632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.302413 (E_RNA) where: Base-Base interactions energy: -109.697 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.011 local terms energy: -47.594671 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -211.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.589752 (E_RNA) where: Base-Base interactions energy: -139.729 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.206 local terms energy: -71.654720 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -192.339939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.339939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600306 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.650 local terms energy: -61.780577 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -199.655755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.655755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.667683 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.000 local terms energy: -68.801940 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -191.210896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.210896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.239410 (E_RNA) where: Base-Base interactions energy: -121.432 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.041 local terms energy: -69.765878 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -194.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.134222 (E_RNA) where: Base-Base interactions energy: -129.522 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.024 local terms energy: -64.588030 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -187.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.778817 (E_RNA) where: Base-Base interactions energy: -122.676 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.680 local terms energy: -64.423019 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -148.521435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.559673 (E_RNA) where: Base-Base interactions energy: -95.783 where: short stacking energy: -41.748 Base-Backbone interact. energy: 0.270 local terms energy: -53.047489 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -160.217147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.217147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.325367 (E_RNA) where: Base-Base interactions energy: -110.600 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.726 local terms energy: -48.999197 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -160.630117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.630117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.730803 (E_RNA) where: Base-Base interactions energy: -107.714 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.239 local terms energy: -52.777616 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -165.361513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.361513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.402992 (E_RNA) where: Base-Base interactions energy: -113.690 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.234 local terms energy: -51.478468 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -210.817649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.817649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.892656 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.382 local terms energy: -71.660378 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -204.335659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.335659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.717601 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.058 local terms energy: -63.859121 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -195.783828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.800919 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.374 local terms energy: -69.024421 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -193.669567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.669567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.669567 (E_RNA) where: Base-Base interactions energy: -126.006 where: short stacking energy: -51.731 Base-Backbone interact. energy: -1.377 local terms energy: -66.286560 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -10.447 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -187.630390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.630390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800876 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.009 local terms energy: -67.421843 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -189.177517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.177517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.177517 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.736 local terms energy: -59.805786 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -13.319 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: 22 Temperature: 1.200000 Total energy: -173.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.457239 (E_RNA) where: Base-Base interactions energy: -111.233 where: short stacking energy: -48.120 Base-Backbone interact. energy: 0.406 local terms energy: -62.630531 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -140.745887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.745887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.907258 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.357 local terms energy: -49.400849 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -161.094040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.707660 (E_RNA) where: Base-Base interactions energy: -106.716 where: short stacking energy: -46.446 Base-Backbone interact. energy: -0.046 local terms energy: -54.945953 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -171.093727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.093727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.202587 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.329 local terms energy: -64.045075 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -211.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.975657 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.136 local terms energy: -68.897466 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -206.380621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.380621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.381220 (E_RNA) where: Base-Base interactions energy: -138.199 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.118 local terms energy: -68.064172 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -203.706104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.622712 (E_RNA) where: Base-Base interactions energy: -147.638 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.179 local terms energy: -64.805483 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -194.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.264340 (E_RNA) where: Base-Base interactions energy: -130.086 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.013 local terms energy: -64.165890 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -186.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.253478 (E_RNA) where: Base-Base interactions energy: -122.136 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.010 local terms energy: -65.107627 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -178.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.106132 (E_RNA) where: Base-Base interactions energy: -112.394 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.696 local terms energy: -65.015756 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -13.173 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: 23 Temperature: 1.200000 Total energy: -174.009084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.009084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.015597 (E_RNA) where: Base-Base interactions energy: -111.936 where: short stacking energy: -53.458 Base-Backbone interact. energy: -0.060 local terms energy: -62.019871 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -152.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164412 (E_RNA) where: Base-Base interactions energy: -103.964 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.344 local terms energy: -47.857116 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -1.335 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -143.223332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.223332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.354746 (E_RNA) where: Base-Base interactions energy: -97.191 where: short stacking energy: -43.247 Base-Backbone interact. energy: 0.601 local terms energy: -46.764545 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -149.660937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.706759 (E_RNA) where: Base-Base interactions energy: -97.179 where: short stacking energy: -39.987 Base-Backbone interact. energy: 0.384 local terms energy: -52.911413 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -203.653141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.653141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.679195 (E_RNA) where: Base-Base interactions energy: -133.423 where: short stacking energy: -50.082 Base-Backbone interact. energy: -0.110 local terms energy: -70.145744 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -190.632270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.632270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656506 (E_RNA) where: Base-Base interactions energy: -123.647 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.037 local terms energy: -66.972749 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -192.393037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.710913 (E_RNA) where: Base-Base interactions energy: -142.290 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.199 local terms energy: -58.221878 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -187.316745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.316745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.336541 (E_RNA) where: Base-Base interactions energy: -126.225 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.006 local terms energy: -61.105555 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -178.039475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.039475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.070543 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.037 local terms energy: -58.220921 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -194.794091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.794091 (E_RNA) where: Base-Base interactions energy: -124.740 where: short stacking energy: -55.709 Base-Backbone interact. energy: -0.006 local terms energy: -70.048294 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.867 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: 24 Temperature: 1.200000 Total energy: -178.858604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.858604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.964192 (E_RNA) where: Base-Base interactions energy: -114.500 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.083 local terms energy: -64.381859 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -167.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.966015 (E_RNA) where: Base-Base interactions energy: -107.593 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.171 local terms energy: -60.202177 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -157.251094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.251094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.360208 (E_RNA) where: Base-Base interactions energy: -104.359 where: short stacking energy: -45.609 Base-Backbone interact. energy: -0.123 local terms energy: -52.877943 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -146.763051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.763051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.807909 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -37.919 Base-Backbone interact. energy: -0.269 local terms energy: -56.203025 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -199.792089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.792089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854614 (E_RNA) where: Base-Base interactions energy: -128.453 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.199 local terms energy: -71.202571 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -203.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.695737 (E_RNA) where: Base-Base interactions energy: -151.025 where: short stacking energy: -61.664 Base-Backbone interact. energy: 0.256 local terms energy: -60.926401 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -183.642932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.667230 (E_RNA) where: Base-Base interactions energy: -121.688 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.367 local terms energy: -61.612546 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -179.067324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.067324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.433683 (E_RNA) where: Base-Base interactions energy: -116.586 where: short stacking energy: -52.709 Base-Backbone interact. energy: -0.043 local terms energy: -62.805037 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -177.230377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.230377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.230377 (E_RNA) where: Base-Base interactions energy: -111.105 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.008 local terms energy: -66.117459 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -14.281 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -192.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.615174 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -48.966 Base-Backbone interact. energy: -0.181 local terms energy: -55.700215 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -164.585416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.585416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.659733 (E_RNA) where: Base-Base interactions energy: -103.905 where: short stacking energy: -47.028 Base-Backbone interact. energy: 0.228 local terms energy: -60.982294 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -161.908702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.908702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.910471 (E_RNA) where: Base-Base interactions energy: -112.725 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.106 local terms energy: -49.080234 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -1.755 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -143.353406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.353406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.353406 (E_RNA) where: Base-Base interactions energy: -93.876 where: short stacking energy: -44.462 Base-Backbone interact. energy: -0.892 local terms energy: -48.584838 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -4.612 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: 25 Temperature: 1.350000 Total energy: -143.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.149764 (E_RNA) where: Base-Base interactions energy: -100.172 where: short stacking energy: -35.524 Base-Backbone interact. energy: -0.489 local terms energy: -42.488895 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -205.371800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.371800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.406245 (E_RNA) where: Base-Base interactions energy: -138.519 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.181 local terms energy: -66.706364 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -203.069895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.069895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.678954 (E_RNA) where: Base-Base interactions energy: -140.376 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.365 local terms energy: -71.937853 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -188.943090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.943090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949278 (E_RNA) where: Base-Base interactions energy: -127.157 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.175 local terms energy: -61.616877 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -176.633486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.633486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.633919 (E_RNA) where: Base-Base interactions energy: -118.468 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.351 local terms energy: -57.815007 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -11.920 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: 26 Temperature: 1.100000 Total energy: -206.518087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.538585 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.091 local terms energy: -71.535037 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -169.703757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.703757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.862140 (E_RNA) where: Base-Base interactions energy: -107.305 where: short stacking energy: -52.557 Base-Backbone interact. energy: -0.601 local terms energy: -61.956196 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -169.882894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.882894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.922911 (E_RNA) where: Base-Base interactions energy: -111.834 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.263 local terms energy: -57.826448 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -163.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787103 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.190 local terms energy: -35.211641 where: bonds (distance) C4'-P energy: -2.855 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -141.367085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.367085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.379044 (E_RNA) where: Base-Base interactions energy: -88.349 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.178 local terms energy: -52.851748 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -146.712700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.712700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.854479 (E_RNA) where: Base-Base interactions energy: -84.811 where: short stacking energy: -44.737 Base-Backbone interact. energy: 0.564 local terms energy: -62.607506 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -201.561664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.561664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.654325 (E_RNA) where: Base-Base interactions energy: -137.487 where: short stacking energy: -55.964 Base-Backbone interact. energy: -0.082 local terms energy: -64.084759 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -195.128899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.128899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.128899 (E_RNA) where: Base-Base interactions energy: -125.772 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.230 local terms energy: -69.127316 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -202.335811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.335811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.281230 (E_RNA) where: Base-Base interactions energy: -145.524 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.418 local terms energy: -66.339224 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 9.945 (S_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: 27 Temperature: 1.050000 Total energy: -192.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.866388 (E_RNA) where: Base-Base interactions energy: -129.452 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.050 local terms energy: -63.364456 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -172.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.673861 (E_RNA) where: Base-Base interactions energy: -116.083 where: short stacking energy: -50.601 Base-Backbone interact. energy: -0.349 local terms energy: -56.241772 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -8.502 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: 27 Temperature: 1.150000 Total energy: -172.996843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.996843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.063468 (E_RNA) where: Base-Base interactions energy: -120.130 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.134 local terms energy: -52.799390 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -188.880993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.880993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.906959 (E_RNA) where: Base-Base interactions energy: -126.367 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.545 local terms energy: -61.995738 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -158.138573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.138573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.434397 (E_RNA) where: Base-Base interactions energy: -113.707 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.167 local terms energy: -44.560399 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -9.468 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -153.938362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.938362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.088568 (E_RNA) where: Base-Base interactions energy: -104.125 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.044 local terms energy: -49.919635 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -8.261 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -136.461711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.461711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.678742 (E_RNA) where: Base-Base interactions energy: -81.139 where: short stacking energy: -31.959 Base-Backbone interact. energy: -0.113 local terms energy: -55.426354 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -208.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.473979 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.172 local terms energy: -62.699508 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -192.339621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.339621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445335 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.726 local terms energy: -64.682815 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -193.222268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.358097 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.061 local terms energy: -63.748503 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 10.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -188.886265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.886265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.886265 (E_RNA) where: Base-Base interactions energy: -122.578 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.038 local terms energy: -66.269820 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -186.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.201326 (E_RNA) where: Base-Base interactions energy: -123.394 where: short stacking energy: -61.943 Base-Backbone interact. energy: -0.063 local terms energy: -62.744212 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -176.265265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.265265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.356491 (E_RNA) where: Base-Base interactions energy: -116.648 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.203 local terms energy: -59.504950 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -147.818062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.818062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.849295 (E_RNA) where: Base-Base interactions energy: -90.808 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.349 local terms energy: -56.692114 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -171.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.784370 (E_RNA) where: Base-Base interactions energy: -108.947 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.102 local terms energy: -62.735337 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -12.467 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -148.095675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.095675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.095675 (E_RNA) where: Base-Base interactions energy: -102.160 where: short stacking energy: -45.076 Base-Backbone interact. energy: -0.110 local terms energy: -45.825633 where: bonds (distance) C4'-P energy: -2.583 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -5.748 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: 28 Temperature: 1.350000 Total energy: -138.400534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.400534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.500818 (E_RNA) where: Base-Base interactions energy: -89.186 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.531 local terms energy: -48.784202 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -208.212295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.230340 (E_RNA) where: Base-Base interactions energy: -140.335 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.237 local terms energy: -67.657654 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -204.661840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.661840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.619688 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.020 local terms energy: -72.014054 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -198.806171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.806171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.910594 (E_RNA) where: Base-Base interactions energy: -141.721 where: short stacking energy: -60.000 Base-Backbone interact. energy: 1.638 local terms energy: -58.827971 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -187.393460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.393460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.641888 (E_RNA) where: Base-Base interactions energy: -125.539 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.003 local terms energy: -62.100319 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -189.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.083534 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.133 local terms energy: -62.191499 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -184.843853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.843853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.843853 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.201 local terms energy: -52.331419 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -0.677 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -157.212184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.212184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.212184 (E_RNA) where: Base-Base interactions energy: -106.288 where: short stacking energy: -46.412 Base-Backbone interact. energy: -0.251 local terms energy: -50.673849 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -3.988 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -169.071691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.071691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.071691 (E_RNA) where: Base-Base interactions energy: -107.030 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.011 local terms energy: -62.030754 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -13.748 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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -148.724243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.724243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.724243 (E_RNA) where: Base-Base interactions energy: -100.070 where: short stacking energy: -41.051 Base-Backbone interact. energy: -0.365 local terms energy: -48.288914 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -10.014 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -8.670 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: 29 Temperature: 1.350000 Total energy: -159.399805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.399805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.425804 (E_RNA) where: Base-Base interactions energy: -95.960 where: short stacking energy: -47.558 Base-Backbone interact. energy: 0.563 local terms energy: -64.028684 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -200.359836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.359836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.728202 (E_RNA) where: Base-Base interactions energy: -134.322 where: short stacking energy: -56.137 Base-Backbone interact. energy: -0.053 local terms energy: -73.353086 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -211.800376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.809805 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.100 local terms energy: -68.950774 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -197.688655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.688655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.695848 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -53.180 Base-Backbone interact. energy: -0.906 local terms energy: -60.406910 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -176.127941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.127941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.187382 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.055 local terms energy: -64.448568 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -181.838873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.838873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.868746 (E_RNA) where: Base-Base interactions energy: -127.219 where: short stacking energy: -52.817 Base-Backbone interact. energy: -0.225 local terms energy: -54.424461 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -1.761 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -180.975209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.975209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.975209 (E_RNA) where: Base-Base interactions energy: -118.488 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.250 local terms energy: -62.237194 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -2.456 tors. eta vs tors. theta energy: -17.699 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -165.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.951609 (E_RNA) where: Base-Base interactions energy: -105.949 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.284 local terms energy: -59.718667 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -163.580519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.580519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.637138 (E_RNA) where: Base-Base interactions energy: -106.245 where: short stacking energy: -45.128 Base-Backbone interact. energy: -0.055 local terms energy: -57.337621 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -167.510164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.510164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533242 (E_RNA) where: Base-Base interactions energy: -108.861 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.268 local terms energy: -58.404630 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -144.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.701512 (E_RNA) where: Base-Base interactions energy: -92.256 where: short stacking energy: -35.103 Base-Backbone interact. energy: -1.888 local terms energy: -50.557366 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -5.945 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -208.592553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.592553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012147 (E_RNA) where: Base-Base interactions energy: -149.041 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.046 local terms energy: -65.925435 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -210.283909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.283909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.358119 (E_RNA) where: Base-Base interactions energy: -143.954 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.042 local terms energy: -66.362197 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -196.613211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.613211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.640638 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.046 local terms energy: -59.554431 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -189.210542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.210542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.269039 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.098 local terms energy: -62.220027 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -181.835938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.835938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864045 (E_RNA) where: Base-Base interactions energy: -125.266 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.121 local terms energy: -56.477495 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -181.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.559943 (E_RNA) where: Base-Base interactions energy: -113.713 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.320 local terms energy: -67.526716 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -160.033513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.033513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.070427 (E_RNA) where: Base-Base interactions energy: -104.767 where: short stacking energy: -39.399 Base-Backbone interact. energy: -0.488 local terms energy: -54.815550 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -162.383270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.383270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.420516 (E_RNA) where: Base-Base interactions energy: -114.903 where: short stacking energy: -52.445 Base-Backbone interact. energy: -0.160 local terms energy: -47.357594 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.339604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.387508 (E_RNA) where: Base-Base interactions energy: -87.203 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.013 local terms energy: -62.171495 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -144.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.846835 (E_RNA) where: Base-Base interactions energy: -94.912 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.304 local terms energy: -49.630917 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -203.118046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.124045 (E_RNA) where: Base-Base interactions energy: -138.491 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.110 local terms energy: -64.522732 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -199.014110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.014110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.684758 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.131 local terms energy: -65.163078 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -195.653339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.653339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.707485 (E_RNA) where: Base-Base interactions energy: -134.120 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.850 local terms energy: -60.737512 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -185.986152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.986152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.012952 (E_RNA) where: Base-Base interactions energy: -122.014 where: short stacking energy: -53.930 Base-Backbone interact. energy: 0.527 local terms energy: -64.525829 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -177.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.468359 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -53.019 Base-Backbone interact. energy: -2.315 local terms energy: -59.032477 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -10.494 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: 32 Temperature: 1.150000 Total energy: -174.038762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.038762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.038762 (E_RNA) where: Base-Base interactions energy: -114.260 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.074 local terms energy: -59.704516 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -181.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.847756 (E_RNA) where: Base-Base interactions energy: -120.205 where: short stacking energy: -54.430 Base-Backbone interact. energy: 0.103 local terms energy: -61.744832 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -161.975770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.975770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.975770 (E_RNA) where: Base-Base interactions energy: -110.392 where: short stacking energy: -41.156 Base-Backbone interact. energy: -0.009 local terms energy: -51.574930 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -8.395 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -15.893 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: 32 Temperature: 1.300000 Total energy: -147.276414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.276414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.417183 (E_RNA) where: Base-Base interactions energy: -100.167 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.115 local terms energy: -47.135807 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -145.037124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.049520 (E_RNA) where: Base-Base interactions energy: -96.981 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.427 local terms energy: -47.641573 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -199.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.008991 (E_RNA) where: Base-Base interactions energy: -135.514 where: short stacking energy: -55.582 Base-Backbone interact. energy: -0.616 local terms energy: -63.878852 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -195.558553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.558553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.907142 (E_RNA) where: Base-Base interactions energy: -133.436 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.785 local terms energy: -69.685808 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -203.182584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.182584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.250444 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -60.332 Base-Backbone interact. energy: -0.515 local terms energy: -67.934279 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -185.568792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.568792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668147 (E_RNA) where: Base-Base interactions energy: -121.559 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.150 local terms energy: -63.959314 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -179.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.576363 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.698 local terms energy: -61.543076 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -10.040 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -181.017104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.017104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.018561 (E_RNA) where: Base-Base interactions energy: -124.806 where: short stacking energy: -55.392 Base-Backbone interact. energy: -0.333 local terms energy: -55.880256 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -158.127977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127977 (E_RNA) where: Base-Base interactions energy: -105.379 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.782 local terms energy: -51.966886 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -7.549 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -11.546 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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -147.987046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.987046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.004847 (E_RNA) where: Base-Base interactions energy: -90.619 where: short stacking energy: -47.259 Base-Backbone interact. energy: -0.014 local terms energy: -57.372072 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -166.602499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.602499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.665915 (E_RNA) where: Base-Base interactions energy: -110.097 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.223 local terms energy: -56.345167 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -155.010583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.010583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.010583 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.168 local terms energy: -55.308380 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -7.981 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -207.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.742309 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.132 local terms energy: -68.885935 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -199.797302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.797302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797302 (E_RNA) where: Base-Base interactions energy: -134.597 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.030 local terms energy: -65.170399 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -11.790 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: 34 Temperature: 1.000000 Total energy: -200.857776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.123009 (E_RNA) where: Base-Base interactions energy: -130.384 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.006 local terms energy: -70.732951 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -179.753641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.753641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.178893 (E_RNA) where: Base-Base interactions energy: -121.527 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.294 local terms energy: -58.358052 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -173.314185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.314185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.414575 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.218 local terms energy: -53.221857 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -189.587117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.587117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.811105 (E_RNA) where: Base-Base interactions energy: -127.292 where: short stacking energy: -63.614 Base-Backbone interact. energy: 0.193 local terms energy: -62.712132 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -172.201365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.323443 (E_RNA) where: Base-Base interactions energy: -110.401 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.288 local terms energy: -61.634515 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -155.751219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.751219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.151458 (E_RNA) where: Base-Base interactions energy: -113.710 where: short stacking energy: -41.980 Base-Backbone interact. energy: -0.151 local terms energy: -42.289717 where: bonds (distance) C4'-P energy: -5.740 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -149.980364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.980364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.011694 (E_RNA) where: Base-Base interactions energy: -102.851 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.374 local terms energy: -46.786334 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -151.861873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.861873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.969480 (E_RNA) where: Base-Base interactions energy: -106.121 where: short stacking energy: -44.369 Base-Backbone interact. energy: -1.075 local terms energy: -44.773840 where: bonds (distance) C4'-P energy: -4.617 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.678 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -204.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.752486 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.170 local terms energy: -64.325866 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -0.938 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -204.016220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.016220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.592997 (E_RNA) where: Base-Base interactions energy: -137.762 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.002 local terms energy: -66.829765 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -205.564767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.564767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.564767 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.371 local terms energy: -64.372321 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -12.954 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: 35 Temperature: 1.050000 Total energy: -177.390512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.390512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.390512 (E_RNA) where: Base-Base interactions energy: -118.338 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.031 local terms energy: -59.020858 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -160.779712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.779712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.779712 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -40.870 Base-Backbone interact. energy: 0.158 local terms energy: -49.655870 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -5.692 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: 35 Temperature: 1.150000 Total energy: -187.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.969157 (E_RNA) where: Base-Base interactions energy: -125.832 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.911 local terms energy: -61.225740 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -169.418557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.418557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.418557 (E_RNA) where: Base-Base interactions energy: -110.422 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.001 local terms energy: -58.994978 where: bonds (distance) C4'-P energy: -8.569 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -15.609 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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -172.520092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.520092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.520092 (E_RNA) where: Base-Base interactions energy: -115.246 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.240 local terms energy: -57.034113 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -12.825 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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -146.193072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.298805 (E_RNA) where: Base-Base interactions energy: -94.311 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.581 local terms energy: -51.406946 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -172.685217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.685217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.866659 (E_RNA) where: Base-Base interactions energy: -122.939 where: short stacking energy: -52.078 Base-Backbone interact. energy: -0.207 local terms energy: -49.720395 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -211.340516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.340516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.596923 (E_RNA) where: Base-Base interactions energy: -139.890 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.001 local terms energy: -71.706230 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -203.262598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.262598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.557043 (E_RNA) where: Base-Base interactions energy: -136.016 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.216 local terms energy: -73.325097 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -198.643335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.643335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.698429 (E_RNA) where: Base-Base interactions energy: -134.330 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.637 local terms energy: -63.731314 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -186.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.278553 (E_RNA) where: Base-Base interactions energy: -121.371 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.804 local terms energy: -64.104326 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -173.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.732872 (E_RNA) where: Base-Base interactions energy: -109.079 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.688 local terms energy: -63.965140 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -173.532315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.532315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.542758 (E_RNA) where: Base-Base interactions energy: -110.920 where: short stacking energy: -50.825 Base-Backbone interact. energy: 1.584 local terms energy: -64.207227 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -169.337688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.337688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.400694 (E_RNA) where: Base-Base interactions energy: -111.439 where: short stacking energy: -49.417 Base-Backbone interact. energy: -0.332 local terms energy: -57.629775 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -170.775021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.775021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.073265 (E_RNA) where: Base-Base interactions energy: -115.549 where: short stacking energy: -52.889 Base-Backbone interact. energy: -0.197 local terms energy: -55.327733 where: bonds (distance) C4'-P energy: -8.344 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -155.510520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.510520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510520 (E_RNA) where: Base-Base interactions energy: -102.613 where: short stacking energy: -39.568 Base-Backbone interact. energy: -0.403 local terms energy: -52.494748 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -6.474 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -138.078039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.078039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.078039 (E_RNA) where: Base-Base interactions energy: -94.870 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.353 local terms energy: -42.855413 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -0.915 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -209.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.760838 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -63.631 Base-Backbone interact. energy: 0.071 local terms energy: -72.228343 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -212.353159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.353159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.601322 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.257 local terms energy: -67.074116 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -185.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289530 (E_RNA) where: Base-Base interactions energy: -133.380 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.219 local terms energy: -59.690653 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -202.952331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.952331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.952331 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -56.906 Base-Backbone interact. energy: -1.012 local terms energy: -67.310630 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -12.830 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -183.461311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.461311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.504777 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.088 local terms energy: -60.445211 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -188.144813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.144813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.160432 (E_RNA) where: Base-Base interactions energy: -127.519 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.127 local terms energy: -60.514808 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -176.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.573128 (E_RNA) where: Base-Base interactions energy: -130.230 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.002 local terms energy: -46.340870 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -11.376 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -2.295 tors. eta vs tors. theta energy: -13.596 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -162.260153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.260153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.394269 (E_RNA) where: Base-Base interactions energy: -99.486 where: short stacking energy: -43.863 Base-Backbone interact. energy: -0.035 local terms energy: -62.872926 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -163.512662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.512662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.996450 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.040 local terms energy: -62.011164 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -152.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.138830 (E_RNA) where: Base-Base interactions energy: -103.602 where: short stacking energy: -46.488 Base-Backbone interact. energy: -0.322 local terms energy: -48.214692 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -8.656 flat angles C4'-P-C4' energy: -5.448 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -196.091343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.091343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.116413 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.400 local terms energy: -64.067066 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -202.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.707537 (E_RNA) where: Base-Base interactions energy: -137.511 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.054 local terms energy: -65.142460 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -204.862317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.984957 (E_RNA) where: Base-Base interactions energy: -130.215 where: short stacking energy: -63.428 Base-Backbone interact. energy: -0.025 local terms energy: -74.745577 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -185.940850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.940850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.854933 (E_RNA) where: Base-Base interactions energy: -130.810 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.203 local terms energy: -60.842634 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -183.419158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.419158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.419158 (E_RNA) where: Base-Base interactions energy: -121.073 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.420 local terms energy: -61.926873 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -16.352 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: 38 Temperature: 1.150000 Total energy: -164.228417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.228417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.373683 (E_RNA) where: Base-Base interactions energy: -104.464 where: short stacking energy: -41.223 Base-Backbone interact. energy: 0.220 local terms energy: -60.130080 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -165.850068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.850068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.874199 (E_RNA) where: Base-Base interactions energy: -108.441 where: short stacking energy: -51.046 Base-Backbone interact. energy: -0.011 local terms energy: -57.421467 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -164.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233378 (E_RNA) where: Base-Base interactions energy: -111.441 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.159 local terms energy: -52.632993 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -11.753 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: 38 Temperature: 1.300000 Total energy: -156.809723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.809723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.161322 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -45.356 Base-Backbone interact. energy: -0.581 local terms energy: -41.690346 where: bonds (distance) C4'-P energy: -5.512 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -161.445513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.445513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.569251 (E_RNA) where: Base-Base interactions energy: -102.468 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.002 local terms energy: -59.098855 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -200.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.899230 (E_RNA) where: Base-Base interactions energy: -138.872 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.122 local terms energy: -61.905010 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -205.134902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.189566 (E_RNA) where: Base-Base interactions energy: -139.517 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.036 local terms energy: -65.636120 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -197.836617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323599 (E_RNA) where: Base-Base interactions energy: -129.620 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.787 local terms energy: -67.917039 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -182.106513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.106513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.561921 (E_RNA) where: Base-Base interactions energy: -127.835 where: short stacking energy: -45.341 Base-Backbone interact. energy: -0.129 local terms energy: -59.597687 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -154.626695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.626695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.741178 (E_RNA) where: Base-Base interactions energy: -85.094 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.002 local terms energy: -69.644872 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -166.333729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.333729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.401065 (E_RNA) where: Base-Base interactions energy: -99.278 where: short stacking energy: -50.701 Base-Backbone interact. energy: 0.436 local terms energy: -67.558416 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -161.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321774 (E_RNA) where: Base-Base interactions energy: -98.585 where: short stacking energy: -42.634 Base-Backbone interact. energy: -0.083 local terms energy: -62.653459 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -166.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.110125 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -49.080 Base-Backbone interact. energy: 0.061 local terms energy: -54.028365 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -125.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.939106 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -36.165 Base-Backbone interact. energy: 2.736 local terms energy: -56.314660 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -130.619095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.619095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.884086 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -34.097 Base-Backbone interact. energy: -0.763 local terms energy: -50.857950 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -211.345685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.367046 (E_RNA) where: Base-Base interactions energy: -139.398 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.121 local terms energy: -71.847634 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -208.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479859 (E_RNA) where: Base-Base interactions energy: -135.615 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.147 local terms energy: -72.717755 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -189.280974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.280974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226035 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -47.637 Base-Backbone interact. energy: -0.618 local terms energy: -59.245477 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 5.945 (S_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: 40 Temperature: 1.050000 Total energy: -178.866262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.866262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.910584 (E_RNA) where: Base-Base interactions energy: -116.170 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.120 local terms energy: -62.620771 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -179.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.177258 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -54.221 Base-Backbone interact. energy: 2.052 local terms energy: -57.408036 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -1.632 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -153.137249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.137249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.137249 (E_RNA) where: Base-Base interactions energy: -97.414 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.195 local terms energy: -55.528251 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -159.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.596957 (E_RNA) where: Base-Base interactions energy: -101.000 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.699 local terms energy: -57.898061 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -170.408964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.408964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.426886 (E_RNA) where: Base-Base interactions energy: -106.888 where: short stacking energy: -53.444 Base-Backbone interact. energy: -0.043 local terms energy: -63.496154 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -157.974646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.974646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.974646 (E_RNA) where: Base-Base interactions energy: -104.029 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.424 local terms energy: -53.522047 where: bonds (distance) C4'-P energy: -8.979 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -7.777 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: 40 Temperature: 1.350000 Total energy: -163.016153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.016153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.273564 (E_RNA) where: Base-Base interactions energy: -110.453 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.766 local terms energy: -52.054431 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -215.977686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.977686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.002895 (E_RNA) where: Base-Base interactions energy: -144.289 where: short stacking energy: -61.318 Base-Backbone interact. energy: 0.181 local terms energy: -71.894733 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -201.492294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.492294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.382956 (E_RNA) where: Base-Base interactions energy: -145.819 where: short stacking energy: -59.552 Base-Backbone interact. energy: -1.216 local terms energy: -62.347050 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -206.318691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.318691 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.061 local terms energy: -62.400494 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -2.494 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -195.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.395612 (E_RNA) where: Base-Base interactions energy: -129.013 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.081 local terms energy: -66.301456 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -177.898411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.898411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.910827 (E_RNA) where: Base-Base interactions energy: -114.052 where: short stacking energy: -48.753 Base-Backbone interact. energy: -0.140 local terms energy: -63.718916 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -181.136386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.136386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142346 (E_RNA) where: Base-Base interactions energy: -119.528 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.066 local terms energy: -61.547455 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -177.577720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.577720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.586044 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.303 local terms energy: -65.383891 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -166.086274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.086274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.629214 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.240 local terms energy: -52.686529 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -151.342153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.342153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.342153 (E_RNA) where: Base-Base interactions energy: -97.192 where: short stacking energy: -44.089 Base-Backbone interact. energy: -0.427 local terms energy: -53.723389 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -6.624 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: 41 Temperature: 1.350000 Total energy: -141.732126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.732126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.743506 (E_RNA) where: Base-Base interactions energy: -93.598 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.283 local terms energy: -47.862180 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -200.865243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.865243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.737524 (E_RNA) where: Base-Base interactions energy: -142.451 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.126 local terms energy: -64.159913 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -2.697 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -196.391020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.391020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.496917 (E_RNA) where: Base-Base interactions energy: -121.043 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.073 local terms energy: -75.380954 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -195.589912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.589912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.423769 (E_RNA) where: Base-Base interactions energy: -124.246 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.685 local terms energy: -71.492646 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -194.769729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.769729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853698 (E_RNA) where: Base-Base interactions energy: -133.180 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.197 local terms energy: -61.476335 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -177.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.216809 (E_RNA) where: Base-Base interactions energy: -122.276 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.018 local terms energy: -55.923088 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -171.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.140862 (E_RNA) where: Base-Base interactions energy: -108.211 where: short stacking energy: -54.824 Base-Backbone interact. energy: 0.345 local terms energy: -63.274959 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -10.790 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -176.450692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.450692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.495117 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -42.985 Base-Backbone interact. energy: -0.216 local terms energy: -56.430843 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -164.343458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.343458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.350974 (E_RNA) where: Base-Base interactions energy: -117.349 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.052 local terms energy: -46.950240 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -161.719161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.719161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.719161 (E_RNA) where: Base-Base interactions energy: -99.230 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.127 local terms energy: -62.361661 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -8.713 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -159.152066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.152066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.216954 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -48.493 Base-Backbone interact. energy: -0.168 local terms energy: -57.323558 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -7.936 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -203.696240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.893744 (E_RNA) where: Base-Base interactions energy: -148.685 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.135 local terms energy: -64.073778 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -203.447716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.447716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.536579 (E_RNA) where: Base-Base interactions energy: -136.242 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.004 local terms energy: -67.290540 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -194.636464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.636464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.962376 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.441 local terms energy: -61.632433 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -201.608417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.608417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.617623 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -60.483 Base-Backbone interact. energy: 0.508 local terms energy: -66.209809 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -183.811372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.811372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.156729 (E_RNA) where: Base-Base interactions energy: -123.730 where: short stacking energy: -46.531 Base-Backbone interact. energy: -0.006 local terms energy: -60.420824 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -165.262477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.262477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.397382 (E_RNA) where: Base-Base interactions energy: -112.208 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.367 local terms energy: -52.823072 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -144.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.396181 (E_RNA) where: Base-Base interactions energy: -92.756 where: short stacking energy: -36.507 Base-Backbone interact. energy: -1.978 local terms energy: -49.661776 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -159.366794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.366794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.490508 (E_RNA) where: Base-Base interactions energy: -98.420 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.074 local terms energy: -60.996898 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -154.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.783117 (E_RNA) where: Base-Base interactions energy: -97.839 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.496 local terms energy: -56.447673 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -133.797578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.797578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.091708 (E_RNA) where: Base-Base interactions energy: -82.206 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.616 local terms energy: -51.269710 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -205.681519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.681519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.681519 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.007 local terms energy: -72.937715 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -201.999358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.698213 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.394 local terms energy: -63.734958 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -0.727 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -189.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.618784 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.654 local terms energy: -68.066799 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.847 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: 44 Temperature: 1.050000 Total energy: -197.659925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.659925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.690338 (E_RNA) where: Base-Base interactions energy: -128.478 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.130 local terms energy: -69.082248 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -184.184966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.701365 (E_RNA) where: Base-Base interactions energy: -125.477 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.516 local terms energy: -58.708518 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -196.163794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.163794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163794 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.240 local terms energy: -54.008202 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -15.308 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: 44 Temperature: 1.200000 Total energy: -172.221330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.221330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.237237 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.284 local terms energy: -61.481417 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -164.525990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.525990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.569432 (E_RNA) where: Base-Base interactions energy: -104.714 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.298 local terms energy: -59.557634 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -160.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144585 (E_RNA) where: Base-Base interactions energy: -107.331 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.113 local terms energy: -52.700347 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -146.959336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.959336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.959336 (E_RNA) where: Base-Base interactions energy: -89.227 where: short stacking energy: -33.949 Base-Backbone interact. energy: -0.472 local terms energy: -57.260160 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -208.606052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660183 (E_RNA) where: Base-Base interactions energy: -139.385 where: short stacking energy: -65.354 Base-Backbone interact. energy: -0.002 local terms energy: -69.272410 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -198.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.581618 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.090 local terms energy: -64.558000 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -183.402354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.402354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.402354 (E_RNA) where: Base-Base interactions energy: -119.830 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.036 local terms energy: -63.536909 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -12.457 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: 45 Temperature: 1.050000 Total energy: -201.399424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.563314 (E_RNA) where: Base-Base interactions energy: -135.116 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.042 local terms energy: -66.405239 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -186.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.729289 (E_RNA) where: Base-Base interactions energy: -112.399 where: short stacking energy: -57.753 Base-Backbone interact. energy: -0.082 local terms energy: -74.248472 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -197.750157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.750157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.111467 (E_RNA) where: Base-Base interactions energy: -141.036 where: short stacking energy: -57.556 Base-Backbone interact. energy: 0.366 local terms energy: -57.440847 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -177.812973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.076491 (E_RNA) where: Base-Base interactions energy: -119.844 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.225 local terms energy: -58.007693 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -176.757898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.757898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.766799 (E_RNA) where: Base-Base interactions energy: -109.867 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.170 local terms energy: -66.729495 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -160.502580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.502580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.503667 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -40.265 Base-Backbone interact. energy: -0.179 local terms energy: -59.313731 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -154.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.303486 (E_RNA) where: Base-Base interactions energy: -98.946 where: short stacking energy: -40.585 Base-Backbone interact. energy: 1.959 local terms energy: -57.316774 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -208.789078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.789078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.789078 (E_RNA) where: Base-Base interactions energy: -142.475 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.247 local terms energy: -66.067760 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -196.979830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.979830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.781367 (E_RNA) where: Base-Base interactions energy: -140.681 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.147 local terms energy: -64.954168 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 8.802 (S_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: 46 Temperature: 1.000000 Total energy: -201.663830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.663830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.702559 (E_RNA) where: Base-Base interactions energy: -130.587 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.760 local terms energy: -70.355874 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -187.202826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.202826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.270420 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.221 local terms energy: -67.636788 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -194.060746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.060746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.060746 (E_RNA) where: Base-Base interactions energy: -136.838 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.222 local terms energy: -57.001081 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -11.217 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: 46 Temperature: 1.150000 Total energy: -169.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.529637 (E_RNA) where: Base-Base interactions energy: -110.182 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.817 local terms energy: -58.530410 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -14.130 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -173.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.976381 (E_RNA) where: Base-Base interactions energy: -125.109 where: short stacking energy: -47.737 Base-Backbone interact. energy: 0.299 local terms energy: -49.166657 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -0.658 tors. eta vs tors. theta energy: -8.590 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: 46 Temperature: 1.250000 Total energy: -167.112931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.112931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.249531 (E_RNA) where: Base-Base interactions energy: -106.716 where: short stacking energy: -53.330 Base-Backbone interact. energy: 1.455 local terms energy: -61.988031 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -157.682999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.682999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.009847 (E_RNA) where: Base-Base interactions energy: -106.693 where: short stacking energy: -43.903 Base-Backbone interact. energy: 1.167 local terms energy: -52.483675 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -138.724782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.724782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.885492 (E_RNA) where: Base-Base interactions energy: -90.098 where: short stacking energy: -39.638 Base-Backbone interact. energy: -0.157 local terms energy: -48.630785 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -3.725 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -217.544134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.544134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.544134 (E_RNA) where: Base-Base interactions energy: -142.506 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.200 local terms energy: -74.838150 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -206.272230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.272230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.272230 (E_RNA) where: Base-Base interactions energy: -139.234 where: short stacking energy: -58.532 Base-Backbone interact. energy: -0.101 local terms energy: -66.936903 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -197.647576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.647576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.338949 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.097 local terms energy: -64.373181 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -182.930730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.950237 (E_RNA) where: Base-Base interactions energy: -114.988 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.089 local terms energy: -67.872483 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -187.087592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.087592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.087592 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.134 local terms energy: -64.103146 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -10.807 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: 47 Temperature: 1.150000 Total energy: -190.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.033100 (E_RNA) where: Base-Base interactions energy: -123.187 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.037 local terms energy: -67.809993 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -166.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.674292 (E_RNA) where: Base-Base interactions energy: -113.582 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.074 local terms energy: -53.018321 where: bonds (distance) C4'-P energy: -7.965 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -180.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.636399 (E_RNA) where: Base-Base interactions energy: -119.200 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.020 local terms energy: -61.416558 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -160.342293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.342293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.418604 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.239 local terms energy: -66.138450 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -150.876924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.876924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.876924 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -45.901 Base-Backbone interact. energy: 0.054 local terms energy: -51.551865 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -225.934831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.981118 (E_RNA) where: Base-Base interactions energy: -153.073 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.158 local terms energy: -72.750129 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -214.021340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.021340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.027724 (E_RNA) where: Base-Base interactions energy: -143.029 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.001 local terms energy: -70.997556 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -200.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.044280 (E_RNA) where: Base-Base interactions energy: -148.511 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.343 local terms energy: -58.190422 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: 0.180 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -177.010950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.123992 (E_RNA) where: Base-Base interactions energy: -114.203 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.014 local terms energy: -62.907019 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -187.912138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.912138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.223579 (E_RNA) where: Base-Base interactions energy: -123.661 where: short stacking energy: -50.511 Base-Backbone interact. energy: 0.170 local terms energy: -64.731971 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -174.294017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.294017 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.101 local terms energy: -57.157015 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.151 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: 48 Temperature: 1.200000 Total energy: -141.080215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.080215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.094480 (E_RNA) where: Base-Base interactions energy: -84.682 where: short stacking energy: -41.546 Base-Backbone interact. energy: 0.034 local terms energy: -56.445681 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -167.446356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.446356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.694346 (E_RNA) where: Base-Base interactions energy: -105.187 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.082 local terms energy: -62.424922 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -155.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.919830 (E_RNA) where: Base-Base interactions energy: -107.915 where: short stacking energy: -49.853 Base-Backbone interact. energy: -0.094 local terms energy: -47.910641 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -5.879 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -144.820107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.820107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.896556 (E_RNA) where: Base-Base interactions energy: -85.000 where: short stacking energy: -34.988 Base-Backbone interact. energy: 0.273 local terms energy: -60.169054 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -213.469649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.469649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.469649 (E_RNA) where: Base-Base interactions energy: -144.759 where: short stacking energy: -52.059 Base-Backbone interact. energy: -0.066 local terms energy: -68.644955 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -197.074662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.074662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754423 (E_RNA) where: Base-Base interactions energy: -137.720 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.157 local terms energy: -66.877908 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -196.790960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.790960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.009003 (E_RNA) where: Base-Base interactions energy: -132.461 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.002 local terms energy: -64.545898 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -176.657235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.666202 (E_RNA) where: Base-Base interactions energy: -114.901 where: short stacking energy: -51.665 Base-Backbone interact. energy: -0.065 local terms energy: -61.699629 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -181.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.392534 (E_RNA) where: Base-Base interactions energy: -123.908 where: short stacking energy: -44.345 Base-Backbone interact. energy: -1.478 local terms energy: -56.005726 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -153.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.741591 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -44.865 Base-Backbone interact. energy: 1.805 local terms energy: -58.885803 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -171.664116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.664116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.119894 (E_RNA) where: Base-Base interactions energy: -116.344 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.003 local terms energy: -55.773210 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -157.932526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.932526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.954639 (E_RNA) where: Base-Base interactions energy: -110.384 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.716 local terms energy: -46.854687 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -156.901119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.901119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.938088 (E_RNA) where: Base-Base interactions energy: -97.088 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.161 local terms energy: -59.689444 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -141.018270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.018270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.156055 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.605 local terms energy: -49.674282 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -205.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.715989 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.458 local terms energy: -61.999612 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -205.913855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.913855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.919842 (E_RNA) where: Base-Base interactions energy: -137.487 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.911 local terms energy: -67.522211 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -189.714739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.714739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.773861 (E_RNA) where: Base-Base interactions energy: -121.576 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.174 local terms energy: -68.024197 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -197.057594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.057594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.136533 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -58.609 Base-Backbone interact. energy: 0.427 local terms energy: -59.485136 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -167.064816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.064816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.070477 (E_RNA) where: Base-Base interactions energy: -102.414 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.004 local terms energy: -64.652797 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -172.595801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.595801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.686007 (E_RNA) where: Base-Base interactions energy: -116.344 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.927 local terms energy: -55.414458 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -9.705 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -185.893853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.893853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.980108 (E_RNA) where: Base-Base interactions energy: -123.639 where: short stacking energy: -58.823 Base-Backbone interact. energy: 0.563 local terms energy: -62.904173 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -171.494374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.494374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.566753 (E_RNA) where: Base-Base interactions energy: -112.198 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.260 local terms energy: -59.108572 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -170.588408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.588408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.832228 (E_RNA) where: Base-Base interactions energy: -114.855 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.193 local terms energy: -55.784509 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -144.768132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.768132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.920188 (E_RNA) where: Base-Base interactions energy: -91.812 where: short stacking energy: -39.845 Base-Backbone interact. energy: -0.945 local terms energy: -52.163473 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -210.779902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.779902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.296331 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.207 local terms energy: -66.274744 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -196.757045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.757045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.791621 (E_RNA) where: Base-Base interactions energy: -130.482 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.014 local terms energy: -66.295751 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -207.978007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.978007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.988625 (E_RNA) where: Base-Base interactions energy: -144.064 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.263 local terms energy: -63.661333 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -197.145288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.145288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.256001 (E_RNA) where: Base-Base interactions energy: -130.382 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.203 local terms energy: -66.670550 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -186.041131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.041131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185340 (E_RNA) where: Base-Base interactions energy: -123.866 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.084 local terms energy: -62.235009 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -176.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.536981 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -50.460 Base-Backbone interact. energy: -0.183 local terms energy: -54.297262 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -2.854 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -171.481176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.481176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746490 (E_RNA) where: Base-Base interactions energy: -116.040 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.088 local terms energy: -55.618240 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -181.541837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.541837 (E_RNA) where: Base-Base interactions energy: -120.450 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.174 local terms energy: -60.917520 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -12.893 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -146.638746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.638746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.693927 (E_RNA) where: Base-Base interactions energy: -99.695 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.058 local terms energy: -46.940700 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -141.507293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.507293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.577791 (E_RNA) where: Base-Base interactions energy: -84.628 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.023 local terms energy: -56.926921 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -11.011 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -196.471427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544270 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.009 local terms energy: -60.616342 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -201.679279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.679279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.320218 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.580 local terms energy: -57.429101 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -0.161 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -187.792561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.792561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.953464 (E_RNA) where: Base-Base interactions energy: -126.562 where: short stacking energy: -45.141 Base-Backbone interact. energy: -0.705 local terms energy: -60.687052 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -206.569871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.569871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.795467 (E_RNA) where: Base-Base interactions energy: -130.360 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.001 local terms energy: -76.434657 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -190.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.013875 (E_RNA) where: Base-Base interactions energy: -120.370 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.134 local terms energy: -70.509895 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -178.164793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.164793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.351753 (E_RNA) where: Base-Base interactions energy: -122.975 where: short stacking energy: -49.775 Base-Backbone interact. energy: 1.547 local terms energy: -56.923811 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -157.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.679508 (E_RNA) where: Base-Base interactions energy: -98.381 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.013 local terms energy: -59.285661 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -7.614 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -173.367632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.367632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.755360 (E_RNA) where: Base-Base interactions energy: -112.121 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.648 local terms energy: -60.986888 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -134.386510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.386510 (E_RNA) where: Base-Base interactions energy: -94.072 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.712 local terms energy: -39.602455 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: 0.388 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -132.600089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.600089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.699258 (E_RNA) where: Base-Base interactions energy: -80.863 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.190 local terms energy: -51.646852 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -203.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.812933 (E_RNA) where: Base-Base interactions energy: -133.926 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.117 local terms energy: -69.769569 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -195.729328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.729328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.765989 (E_RNA) where: Base-Base interactions energy: -126.763 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.022 local terms energy: -68.980921 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -188.199173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.199173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.054914 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.440 local terms energy: -56.582575 where: bonds (distance) C4'-P energy: -7.804 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -185.157901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.157901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340775 (E_RNA) where: Base-Base interactions energy: -117.205 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.051 local terms energy: -68.084717 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -184.560550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.560550 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -55.782 Base-Backbone interact. energy: -0.061 local terms energy: -57.630559 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -1.625 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -170.488034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.488034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.488034 (E_RNA) where: Base-Base interactions energy: -111.897 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.121 local terms energy: -58.469590 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -10.401 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: 53 Temperature: 1.200000 Total energy: -185.448842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.448842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.454706 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.109 local terms energy: -64.724627 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -162.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.067702 (E_RNA) where: Base-Base interactions energy: -113.465 where: short stacking energy: -49.787 Base-Backbone interact. energy: 1.296 local terms energy: -49.898450 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -158.439206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.439206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468369 (E_RNA) where: Base-Base interactions energy: -99.942 where: short stacking energy: -45.789 Base-Backbone interact. energy: 0.477 local terms energy: -59.003665 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -166.000278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.000278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.422090 (E_RNA) where: Base-Base interactions energy: -106.700 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.063 local terms energy: -59.658625 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -10.033 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -203.824488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.824488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.151819 (E_RNA) where: Base-Base interactions energy: -129.544 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.102 local terms energy: -74.506133 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -202.707247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.707247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757210 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.648 local terms energy: -67.468837 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -189.125234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.125234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.358004 (E_RNA) where: Base-Base interactions energy: -129.662 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.408 local terms energy: -67.288256 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -188.928061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.928061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.978785 (E_RNA) where: Base-Base interactions energy: -122.559 where: short stacking energy: -59.448 Base-Backbone interact. energy: -0.000 local terms energy: -66.419372 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -183.534018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562454 (E_RNA) where: Base-Base interactions energy: -127.276 where: short stacking energy: -54.677 Base-Backbone interact. energy: -0.203 local terms energy: -56.083320 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -172.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.557431 (E_RNA) where: Base-Base interactions energy: -110.893 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.203 local terms energy: -61.461185 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -175.134837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.134837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292137 (E_RNA) where: Base-Base interactions energy: -117.237 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.129 local terms energy: -57.926403 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -149.434746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.434746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.434746 (E_RNA) where: Base-Base interactions energy: -96.637 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.404 local terms energy: -52.393911 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -5.625 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: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -137.851811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.851811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.898103 (E_RNA) where: Base-Base interactions energy: -87.120 where: short stacking energy: -36.108 Base-Backbone interact. energy: -0.029 local terms energy: -50.749235 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -157.432064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.432064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.914700 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -42.368 Base-Backbone interact. energy: -0.048 local terms energy: -58.576675 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -207.821345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.821345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.821345 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -72.791 Base-Backbone interact. energy: -0.056 local terms energy: -72.887680 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -21.103 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -210.559442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.559442 (E_RNA) where: Base-Base interactions energy: -140.797 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.165 local terms energy: -69.597051 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -189.500615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.500615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552654 (E_RNA) where: Base-Base interactions energy: -138.055 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.101 local terms energy: -60.396305 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -176.894010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.894010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.952238 (E_RNA) where: Base-Base interactions energy: -112.914 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.021 local terms energy: -64.017889 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -172.481021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.481021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.481021 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.063 local terms energy: -53.125442 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -11.836 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: 55 Temperature: 1.150000 Total energy: -171.232670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.232670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.282423 (E_RNA) where: Base-Base interactions energy: -118.691 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.174 local terms energy: -52.417278 where: bonds (distance) C4'-P energy: -7.775 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -164.222369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.222369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.236509 (E_RNA) where: Base-Base interactions energy: -108.289 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.536 local terms energy: -55.411802 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -148.050197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.050197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.195837 (E_RNA) where: Base-Base interactions energy: -94.692 where: short stacking energy: -42.147 Base-Backbone interact. energy: -0.307 local terms energy: -53.197253 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -148.928366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.928366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.928366 (E_RNA) where: Base-Base interactions energy: -97.776 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.934 local terms energy: -50.218193 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -137.221813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.221813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.221813 (E_RNA) where: Base-Base interactions energy: -89.653 where: short stacking energy: -44.634 Base-Backbone interact. energy: 0.146 local terms energy: -47.715194 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -6.768 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -209.346120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.346120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.499834 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.122 local terms energy: -71.506819 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -208.770894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.770894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.795035 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.041 local terms energy: -69.492405 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -197.443356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.443356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461553 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.150 local terms energy: -65.363484 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -179.952899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.770222 (E_RNA) where: Base-Base interactions energy: -116.931 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.113 local terms energy: -70.726084 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -174.205335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.205335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.205335 (E_RNA) where: Base-Base interactions energy: -115.809 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.253 local terms energy: -58.142920 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -11.217 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -176.488492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.488492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.499652 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.078 local terms energy: -55.033507 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -164.480083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.498834 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -46.613 Base-Backbone interact. energy: -0.025 local terms energy: -60.314232 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -159.386713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.386713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499646 (E_RNA) where: Base-Base interactions energy: -108.250 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.488 local terms energy: -50.762410 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -160.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.396483 (E_RNA) where: Base-Base interactions energy: -99.602 where: short stacking energy: -46.773 Base-Backbone interact. energy: 0.428 local terms energy: -61.222007 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -157.419421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.614993 (E_RNA) where: Base-Base interactions energy: -104.836 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.260 local terms energy: -52.518559 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -203.127592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.127592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.157817 (E_RNA) where: Base-Base interactions energy: -127.682 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.027 local terms energy: -75.447898 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -201.997439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.997439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.997439 (E_RNA) where: Base-Base interactions energy: -132.283 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.203 local terms energy: -69.511067 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -14.825 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: 57 Temperature: 1.000000 Total energy: -211.937195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.055961 (E_RNA) where: Base-Base interactions energy: -152.197 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.127 local terms energy: -59.731708 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -185.078465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.078465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340856 (E_RNA) where: Base-Base interactions energy: -124.254 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.000 local terms energy: -61.086883 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -187.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.082275 (E_RNA) where: Base-Base interactions energy: -130.650 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.207 local terms energy: -62.225331 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -179.375708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.375708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.426619 (E_RNA) where: Base-Base interactions energy: -133.462 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.064 local terms energy: -45.900366 where: bonds (distance) C4'-P energy: -5.215 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -156.449418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.449418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.571129 (E_RNA) where: Base-Base interactions energy: -102.523 where: short stacking energy: -42.578 Base-Backbone interact. energy: -0.281 local terms energy: -53.767730 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -146.468550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.468550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548702 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -39.858 Base-Backbone interact. energy: 0.891 local terms energy: -51.685041 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -151.034196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.034196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.219973 (E_RNA) where: Base-Base interactions energy: -95.005 where: short stacking energy: -40.650 Base-Backbone interact. energy: -1.089 local terms energy: -55.126367 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -146.052984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.052984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.052984 (E_RNA) where: Base-Base interactions energy: -95.748 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.169 local terms energy: -50.135924 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -4.699 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -195.794433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.794433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.945659 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.002 local terms energy: -71.055563 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -202.180895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.180895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.276557 (E_RNA) where: Base-Base interactions energy: -133.572 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.200 local terms energy: -68.504232 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -190.804437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.804437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.817313 (E_RNA) where: Base-Base interactions energy: -127.221 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.203 local terms energy: -63.393797 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -202.923051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.019114 (E_RNA) where: Base-Base interactions energy: -133.131 where: short stacking energy: -50.474 Base-Backbone interact. energy: -0.630 local terms energy: -69.257695 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -174.775614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.775614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.775614 (E_RNA) where: Base-Base interactions energy: -119.143 where: short stacking energy: -51.002 Base-Backbone interact. energy: 1.632 local terms energy: -57.264594 where: bonds (distance) C4'-P energy: -4.743 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -179.293339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.293339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.607817 (E_RNA) where: Base-Base interactions energy: -132.285 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.586 local terms energy: -52.736265 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -139.975779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.975779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.199881 (E_RNA) where: Base-Base interactions energy: -88.742 where: short stacking energy: -48.262 Base-Backbone interact. energy: -0.651 local terms energy: -50.806983 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -166.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.365124 (E_RNA) where: Base-Base interactions energy: -114.622 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.795 local terms energy: -50.948708 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -150.752248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.752248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.837093 (E_RNA) where: Base-Base interactions energy: -96.921 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.215 local terms energy: -53.700842 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -143.450245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.450245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.599899 (E_RNA) where: Base-Base interactions energy: -101.027 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.633 local terms energy: -41.940511 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -199.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.052803 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.036 local terms energy: -65.553358 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -186.549831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.549831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.564139 (E_RNA) where: Base-Base interactions energy: -123.345 where: short stacking energy: -60.501 Base-Backbone interact. energy: -0.080 local terms energy: -63.138987 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -192.046321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.046321 (E_RNA) where: Base-Base interactions energy: -118.475 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.154 local terms energy: -73.417422 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -206.356400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.356400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.372739 (E_RNA) where: Base-Base interactions energy: -145.438 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.272 local terms energy: -60.662168 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -184.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.100906 (E_RNA) where: Base-Base interactions energy: -127.755 where: short stacking energy: -54.691 Base-Backbone interact. energy: -0.094 local terms energy: -56.251977 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -165.593134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.593134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.964149 (E_RNA) where: Base-Base interactions energy: -113.897 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.727 local terms energy: -55.339420 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -131.609887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.609887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.609887 (E_RNA) where: Base-Base interactions energy: -83.938 where: short stacking energy: -44.521 Base-Backbone interact. energy: -1.222 local terms energy: -46.449904 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -3.422 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -169.405892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.405892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.413813 (E_RNA) where: Base-Base interactions energy: -109.616 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.013 local terms energy: -59.785713 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -144.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.663343 (E_RNA) where: Base-Base interactions energy: -95.198 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.141 local terms energy: -49.324887 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -142.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.119265 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.113 local terms energy: -50.005279 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -203.872766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.872766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898320 (E_RNA) where: Base-Base interactions energy: -137.021 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.278 local terms energy: -66.599144 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -191.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.077941 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.339 local terms energy: -63.884752 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -218.402337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.402337 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.925 local terms energy: -66.910100 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -12.209 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: 60 Temperature: 1.050000 Total energy: -181.902352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.902352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.166503 (E_RNA) where: Base-Base interactions energy: -118.182 where: short stacking energy: -49.694 Base-Backbone interact. energy: -0.136 local terms energy: -63.848191 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -184.273079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.273079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321021 (E_RNA) where: Base-Base interactions energy: -121.717 where: short stacking energy: -47.483 Base-Backbone interact. energy: -1.005 local terms energy: -61.598990 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -182.129292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.129292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.684689 (E_RNA) where: Base-Base interactions energy: -125.191 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.237 local terms energy: -60.256881 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 3.555 (S_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: -170.887742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.887742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.098775 (E_RNA) where: Base-Base interactions energy: -108.035 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.028 local terms energy: -63.036026 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -163.761927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.761927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.827845 (E_RNA) where: Base-Base interactions energy: -107.326 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.139 local terms energy: -56.363346 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -128.010609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.010609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.025955 (E_RNA) where: Base-Base interactions energy: -76.340 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.014 local terms energy: -51.672110 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -154.025586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.025586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.025586 (E_RNA) where: Base-Base interactions energy: -101.205 where: short stacking energy: -39.960 Base-Backbone interact. energy: -0.218 local terms energy: -52.602182 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -4.422 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -192.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859161 (E_RNA) where: Base-Base interactions energy: -124.899 where: short stacking energy: -61.375 Base-Backbone interact. energy: 0.949 local terms energy: -68.908816 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -213.531127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.531127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.549911 (E_RNA) where: Base-Base interactions energy: -149.538 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.240 local terms energy: -63.771870 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -196.430540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.430540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.469218 (E_RNA) where: Base-Base interactions energy: -134.903 where: short stacking energy: -57.900 Base-Backbone interact. energy: -0.246 local terms energy: -61.320485 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -189.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.828065 (E_RNA) where: Base-Base interactions energy: -126.129 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.001 local terms energy: -63.698378 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -176.781641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.781641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.989022 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.096 local terms energy: -67.945375 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -171.356314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.356314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.804000 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.593 local terms energy: -61.207119 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 6.448 (S_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: -179.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.789644 (E_RNA) where: Base-Base interactions energy: -119.750 where: short stacking energy: -61.837 Base-Backbone interact. energy: -0.103 local terms energy: -59.937325 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -153.677468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.677468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.734419 (E_RNA) where: Base-Base interactions energy: -99.088 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.117 local terms energy: -54.529197 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -165.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479831 (E_RNA) where: Base-Base interactions energy: -109.658 where: short stacking energy: -42.883 Base-Backbone interact. energy: 0.194 local terms energy: -56.016719 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -143.451414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.451414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470505 (E_RNA) where: Base-Base interactions energy: -92.535 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.230 local terms energy: -50.706001 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -201.511962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.511962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594565 (E_RNA) where: Base-Base interactions energy: -125.362 where: short stacking energy: -63.148 Base-Backbone interact. energy: -0.015 local terms energy: -76.217111 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -205.876151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.876151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.944156 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.191 local terms energy: -70.933958 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -199.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.863833 (E_RNA) where: Base-Base interactions energy: -125.975 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.136 local terms energy: -73.753055 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -16.862 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: 62 Temperature: 1.050000 Total energy: -191.098391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.098391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.098391 (E_RNA) where: Base-Base interactions energy: -123.157 where: short stacking energy: -60.977 Base-Backbone interact. energy: -0.003 local terms energy: -67.938769 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -183.612058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.612058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.623819 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -56.094 Base-Backbone interact. energy: 0.465 local terms energy: -71.180919 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -165.804470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.804470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.885693 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -44.954 Base-Backbone interact. energy: -1.074 local terms energy: -66.463203 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -165.173209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.173209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.277877 (E_RNA) where: Base-Base interactions energy: -107.340 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.002 local terms energy: -57.936119 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -146.819965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.819965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.831446 (E_RNA) where: Base-Base interactions energy: -94.821 where: short stacking energy: -42.212 Base-Backbone interact. energy: -0.573 local terms energy: -51.437470 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -8.713 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -155.484683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.484683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.486175 (E_RNA) where: Base-Base interactions energy: -103.122 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.004 local terms energy: -52.359208 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -142.594348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.594348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.619139 (E_RNA) where: Base-Base interactions energy: -88.202 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.107 local terms energy: -54.310822 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -198.406288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.406288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.406288 (E_RNA) where: Base-Base interactions energy: -130.302 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.091 local terms energy: -68.013362 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -201.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.528611 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.056 local terms energy: -65.823047 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -15.238 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: 63 Temperature: 1.000000 Total energy: -201.792177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.792177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.792219 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.504 local terms energy: -69.821178 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -16.735 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: 63 Temperature: 1.050000 Total energy: -187.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.459535 (E_RNA) where: Base-Base interactions energy: -117.214 where: short stacking energy: -51.933 Base-Backbone interact. energy: 0.717 local terms energy: -70.962840 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -165.115084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.115084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.146085 (E_RNA) where: Base-Base interactions energy: -97.723 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.008 local terms energy: -67.414893 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -175.825766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.825766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.543554 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.390 local terms energy: -58.129111 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -160.454816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.454816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.454816 (E_RNA) where: Base-Base interactions energy: -102.989 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.028 local terms energy: -57.438193 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -9.797 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -156.307817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.307817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.382256 (E_RNA) where: Base-Base interactions energy: -101.103 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.130 local terms energy: -55.149272 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -160.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119805 (E_RNA) where: Base-Base interactions energy: -104.550 where: short stacking energy: -44.690 Base-Backbone interact. energy: -0.283 local terms energy: -55.286911 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -141.589716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.589716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.765867 (E_RNA) where: Base-Base interactions energy: -91.524 where: short stacking energy: -35.322 Base-Backbone interact. energy: -0.172 local terms energy: -50.069142 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -205.650394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.650394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.677821 (E_RNA) where: Base-Base interactions energy: -135.593 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.001 local terms energy: -70.084262 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -200.190697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.190697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.211088 (E_RNA) where: Base-Base interactions energy: -133.426 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.038 local terms energy: -66.747187 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -199.289365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.333577 (E_RNA) where: Base-Base interactions energy: -132.205 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.113 local terms energy: -67.016120 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -206.817368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817368 (E_RNA) where: Base-Base interactions energy: -135.340 where: short stacking energy: -67.528 Base-Backbone interact. energy: -0.174 local terms energy: -71.303951 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -176.430600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.430600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.430600 (E_RNA) where: Base-Base interactions energy: -119.372 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.208 local terms energy: -56.850766 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -172.962151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342328 (E_RNA) where: Base-Base interactions energy: -115.540 where: short stacking energy: -36.039 Base-Backbone interact. energy: -0.793 local terms energy: -59.009771 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -162.654050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.654050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.815806 (E_RNA) where: Base-Base interactions energy: -108.750 where: short stacking energy: -47.036 Base-Backbone interact. energy: -0.680 local terms energy: -53.386097 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -176.928406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.928406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.083988 (E_RNA) where: Base-Base interactions energy: -114.479 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.346 local terms energy: -62.259082 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -170.363855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.411099 (E_RNA) where: Base-Base interactions energy: -114.970 where: short stacking energy: -50.326 Base-Backbone interact. energy: -1.180 local terms energy: -54.261156 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -144.035768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.035768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.079096 (E_RNA) where: Base-Base interactions energy: -92.770 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.142 local terms energy: -51.166804 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -210.964301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.006094 (E_RNA) where: Base-Base interactions energy: -135.284 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.001 local terms energy: -75.720511 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -198.732201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.732201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732201 (E_RNA) where: Base-Base interactions energy: -137.612 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.142 local terms energy: -60.978773 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -11.656 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -197.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.030220 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.620 local terms energy: -57.688684 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -193.636110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.636110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.636110 (E_RNA) where: Base-Base interactions energy: -124.536 where: short stacking energy: -56.222 Base-Backbone interact. energy: 0.146 local terms energy: -69.246728 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -15.147 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: 65 Temperature: 1.100000 Total energy: -182.640856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.640856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.654068 (E_RNA) where: Base-Base interactions energy: -118.426 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.347 local terms energy: -63.881049 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -178.889522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.889522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.974470 (E_RNA) where: Base-Base interactions energy: -117.851 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.702 local terms energy: -62.421822 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -150.498095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.498095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.498095 (E_RNA) where: Base-Base interactions energy: -100.756 where: short stacking energy: -41.050 Base-Backbone interact. energy: -0.192 local terms energy: -49.550585 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -7.553 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -168.117672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.117672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.117672 (E_RNA) where: Base-Base interactions energy: -114.906 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.089 local terms energy: -53.122567 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -159.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.725867 (E_RNA) where: Base-Base interactions energy: -97.062 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.202 local terms energy: -62.462099 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -147.118582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.118582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.333237 (E_RNA) where: Base-Base interactions energy: -93.387 where: short stacking energy: -41.058 Base-Backbone interact. energy: 0.729 local terms energy: -54.674556 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -197.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.734986 (E_RNA) where: Base-Base interactions energy: -123.917 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.262 local terms energy: -73.556082 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -196.721990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.721990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736976 (E_RNA) where: Base-Base interactions energy: -124.693 where: short stacking energy: -61.895 Base-Backbone interact. energy: -0.018 local terms energy: -72.026361 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -200.010159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010159 (E_RNA) where: Base-Base interactions energy: -136.648 where: short stacking energy: -64.137 Base-Backbone interact. energy: -0.499 local terms energy: -62.863324 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -165.269694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.269694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321826 (E_RNA) where: Base-Base interactions energy: -105.305 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.584 local terms energy: -59.433201 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -196.381555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.381555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.704564 (E_RNA) where: Base-Base interactions energy: -138.903 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.047 local terms energy: -58.755395 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -174.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.212862 (E_RNA) where: Base-Base interactions energy: -106.143 where: short stacking energy: -56.166 Base-Backbone interact. energy: -0.548 local terms energy: -67.520926 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -156.181403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.181403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.333773 (E_RNA) where: Base-Base interactions energy: -105.980 where: short stacking energy: -44.675 Base-Backbone interact. energy: -0.036 local terms energy: -50.317234 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -131.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.625001 (E_RNA) where: Base-Base interactions energy: -88.669 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.339 local terms energy: -42.616562 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -151.668179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.668179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.668179 (E_RNA) where: Base-Base interactions energy: -101.699 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.483 local terms energy: -49.485571 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -154.142174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.142174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.213533 (E_RNA) where: Base-Base interactions energy: -101.905 where: short stacking energy: -37.125 Base-Backbone interact. energy: 0.416 local terms energy: -52.725132 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -198.956404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.956404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.956404 (E_RNA) where: Base-Base interactions energy: -131.717 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.201 local terms energy: -67.038689 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -12.504 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -210.302028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.302028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.302028 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -59.904 Base-Backbone interact. energy: -0.564 local terms energy: -65.009163 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -191.811407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.811407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.811407 (E_RNA) where: Base-Base interactions energy: -124.651 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.136 local terms energy: -67.023983 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -16.066 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: 67 Temperature: 1.050000 Total energy: -201.779047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.779047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.324700 (E_RNA) where: Base-Base interactions energy: -145.436 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.548 local terms energy: -57.340768 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -173.204459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.204459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.204459 (E_RNA) where: Base-Base interactions energy: -124.834 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.137 local terms energy: -48.232751 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -8.797 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -168.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.181223 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.059 local terms energy: -54.341479 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -182.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.219642 (E_RNA) where: Base-Base interactions energy: -126.761 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.788 local terms energy: -54.670425 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -151.839927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.839927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.924709 (E_RNA) where: Base-Base interactions energy: -95.253 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.072 local terms energy: -56.600212 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -136.714053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.714053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.753153 (E_RNA) where: Base-Base interactions energy: -90.515 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.484 local terms energy: -45.754724 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -162.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.833145 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.005 local terms energy: -61.578742 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -214.150812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.152026 (E_RNA) where: Base-Base interactions energy: -146.780 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.105 local terms energy: -67.267162 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -204.109168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.109168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.177880 (E_RNA) where: Base-Base interactions energy: -139.563 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.576 local terms energy: -64.039004 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -211.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.348190 (E_RNA) where: Base-Base interactions energy: -147.547 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.338 local terms energy: -63.463444 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -187.167642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.167642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.778721 (E_RNA) where: Base-Base interactions energy: -116.235 where: short stacking energy: -42.837 Base-Backbone interact. energy: -1.517 local terms energy: -70.026950 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -182.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.099268 (E_RNA) where: Base-Base interactions energy: -119.015 where: short stacking energy: -51.362 Base-Backbone interact. energy: -0.242 local terms energy: -63.842179 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -163.013880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.013880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.086496 (E_RNA) where: Base-Base interactions energy: -105.945 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.089 local terms energy: -57.053429 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -169.868124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.868124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.868124 (E_RNA) where: Base-Base interactions energy: -109.550 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.207 local terms energy: -60.111732 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -11.331 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -168.154271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.154271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.203007 (E_RNA) where: Base-Base interactions energy: -103.619 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.118 local terms energy: -64.465390 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -166.937698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.937698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.432824 (E_RNA) where: Base-Base interactions energy: -112.083 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.095 local terms energy: -55.254537 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -147.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.783614 (E_RNA) where: Base-Base interactions energy: -108.000 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.025 local terms energy: -39.757958 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -5.010 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -210.178524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.187875 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.374 local terms energy: -61.142862 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -212.957358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.957358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.957358 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.005 local terms energy: -63.862886 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -14.676 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: 69 Temperature: 1.000000 Total energy: -198.225661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.225661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.249893 (E_RNA) where: Base-Base interactions energy: -128.877 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.161 local terms energy: -69.212241 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -196.932774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.932774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.347423 (E_RNA) where: Base-Base interactions energy: -136.875 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.813 local terms energy: -59.659748 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -186.172119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.172119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.503815 (E_RNA) where: Base-Base interactions energy: -117.893 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.005 local terms energy: -68.606207 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -184.017173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.017173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132626 (E_RNA) where: Base-Base interactions energy: -114.494 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.011 local terms energy: -69.626920 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -169.184258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.184258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.434677 (E_RNA) where: Base-Base interactions energy: -109.739 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.503 local terms energy: -59.193287 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -9.980 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -137.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.481729 (E_RNA) where: Base-Base interactions energy: -82.400 where: short stacking energy: -41.202 Base-Backbone interact. energy: -1.337 local terms energy: -53.744860 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -144.786543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.786543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.966177 (E_RNA) where: Base-Base interactions energy: -94.091 where: short stacking energy: -41.086 Base-Backbone interact. energy: -0.052 local terms energy: -50.822438 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -150.103758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.103758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.182031 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.311 local terms energy: -44.851426 where: bonds (distance) C4'-P energy: -6.212 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -215.923917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.923917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.938597 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.168 local terms energy: -67.145618 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -209.727281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727281 (E_RNA) where: Base-Base interactions energy: -138.692 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.131 local terms energy: -70.904493 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -17.549 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -200.327324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.469303 (E_RNA) where: Base-Base interactions energy: -135.527 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.873 local terms energy: -64.069512 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -200.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.437985 (E_RNA) where: Base-Base interactions energy: -136.796 where: short stacking energy: -53.994 Base-Backbone interact. energy: -0.209 local terms energy: -63.432049 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -169.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.802244 (E_RNA) where: Base-Base interactions energy: -115.976 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.235 local terms energy: -53.590999 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -183.972521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.067354 (E_RNA) where: Base-Base interactions energy: -128.716 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.108 local terms energy: -55.243988 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -181.837094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.837094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.837094 (E_RNA) where: Base-Base interactions energy: -117.096 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.066 local terms energy: -64.674341 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -14.635 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -175.079570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.079570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.353184 (E_RNA) where: Base-Base interactions energy: -117.026 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.151 local terms energy: -58.176120 where: bonds (distance) C4'-P energy: -6.614 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -135.001552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.001552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.014552 (E_RNA) where: Base-Base interactions energy: -85.237 where: short stacking energy: -39.329 Base-Backbone interact. energy: -0.453 local terms energy: -49.323780 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -165.916395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.916395 (E_RNA) where: Base-Base interactions energy: -105.319 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.585 local terms energy: -60.012305 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.226 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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -227.237583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.275109 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -60.794 Base-Backbone interact. energy: -0.197 local terms energy: -63.712495 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -211.666630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801911 (E_RNA) where: Base-Base interactions energy: -142.809 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.006 local terms energy: -68.986522 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -193.431386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.431386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.431386 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.030 local terms energy: -62.472451 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -13.648 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: 71 Temperature: 1.050000 Total energy: -196.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.322848 (E_RNA) where: Base-Base interactions energy: -134.427 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.399 local terms energy: -61.497087 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -153.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.858533 (E_RNA) where: Base-Base interactions energy: -96.391 where: short stacking energy: -39.989 Base-Backbone interact. energy: -0.308 local terms energy: -57.159451 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -9.508 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: 71 Temperature: 1.150000 Total energy: -193.475230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.475230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.475230 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.001 local terms energy: -62.042078 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -176.598361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.921325 (E_RNA) where: Base-Base interactions energy: -122.395 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.119 local terms energy: -54.407389 where: bonds (distance) C4'-P energy: -7.487 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -152.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.365167 (E_RNA) where: Base-Base interactions energy: -96.414 where: short stacking energy: -34.432 Base-Backbone interact. energy: 0.970 local terms energy: -56.921247 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -148.593500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.593500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.593500 (E_RNA) where: Base-Base interactions energy: -102.271 where: short stacking energy: -38.809 Base-Backbone interact. energy: -0.356 local terms energy: -45.966191 where: bonds (distance) C4'-P energy: -7.719 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -135.131729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.131729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.140534 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -30.279 Base-Backbone interact. energy: 1.933 local terms energy: -55.333661 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -215.053584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.053584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.104044 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -64.980 Base-Backbone interact. energy: -0.002 local terms energy: -72.886848 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -209.016162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.016162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066373 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -66.186 Base-Backbone interact. energy: 0.076 local terms energy: -72.656830 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -213.518729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.518729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630486 (E_RNA) where: Base-Base interactions energy: -146.779 where: short stacking energy: -59.097 Base-Backbone interact. energy: -0.399 local terms energy: -66.453226 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -207.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.116988 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -69.176 Base-Backbone interact. energy: -0.188 local terms energy: -72.777036 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -191.911896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047727 (E_RNA) where: Base-Base interactions energy: -129.453 where: short stacking energy: -55.312 Base-Backbone interact. energy: 0.367 local terms energy: -62.961596 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -176.412945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.412945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.506716 (E_RNA) where: Base-Base interactions energy: -114.592 where: short stacking energy: -51.369 Base-Backbone interact. energy: -0.059 local terms energy: -61.855721 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -190.468392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.622521 (E_RNA) where: Base-Base interactions energy: -131.446 where: short stacking energy: -55.405 Base-Backbone interact. energy: -0.109 local terms energy: -59.067826 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -165.009248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.009248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.011325 (E_RNA) where: Base-Base interactions energy: -112.474 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.120 local terms energy: -52.416828 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -151.229644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.229644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.229644 (E_RNA) where: Base-Base interactions energy: -106.613 where: short stacking energy: -37.921 Base-Backbone interact. energy: -0.304 local terms energy: -44.313142 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -119.674441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.674441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710506 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.085 local terms energy: -39.805002 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -214.012912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.236410 (E_RNA) where: Base-Base interactions energy: -142.082 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.002 local terms energy: -72.152086 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -214.853016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.853016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.884301 (E_RNA) where: Base-Base interactions energy: -143.699 where: short stacking energy: -68.960 Base-Backbone interact. energy: -1.361 local terms energy: -69.824218 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -189.917580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.917580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.917580 (E_RNA) where: Base-Base interactions energy: -127.315 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.009 local terms energy: -62.594488 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -18.473 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: 73 Temperature: 1.050000 Total energy: -196.161733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.161733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.195333 (E_RNA) where: Base-Base interactions energy: -133.130 where: short stacking energy: -63.157 Base-Backbone interact. energy: 1.102 local terms energy: -64.167564 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -183.735265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.735265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804446 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -46.544 Base-Backbone interact. energy: -0.355 local terms energy: -60.339422 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -179.200434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.200434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.233094 (E_RNA) where: Base-Base interactions energy: -125.402 where: short stacking energy: -45.526 Base-Backbone interact. energy: -0.294 local terms energy: -53.536740 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -150.612835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.612835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.612835 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -48.511 Base-Backbone interact. energy: -0.110 local terms energy: -59.684813 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -131.078520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.078520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.196457 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -30.948 Base-Backbone interact. energy: 1.784 local terms energy: -59.550461 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -130.441968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.707821 (E_RNA) where: Base-Base interactions energy: -85.758 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.079 local terms energy: -44.870105 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -139.993422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.993422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.345108 (E_RNA) where: Base-Base interactions energy: -91.001 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.089 local terms energy: -49.255303 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -215.456122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.456122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.542495 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -60.777 Base-Backbone interact. energy: -0.562 local terms energy: -57.847342 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -205.711688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.711688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.743033 (E_RNA) where: Base-Base interactions energy: -136.309 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.007 local terms energy: -69.427600 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -206.974461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.974461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.009140 (E_RNA) where: Base-Base interactions energy: -140.957 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.113 local terms energy: -65.939212 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -189.962920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.962920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.962920 (E_RNA) where: Base-Base interactions energy: -127.031 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.071 local terms energy: -62.860819 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -12.742 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: 74 Temperature: 1.100000 Total energy: -180.211842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.211842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.309372 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.171 local terms energy: -63.424727 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -161.666399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.666399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.709524 (E_RNA) where: Base-Base interactions energy: -104.568 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.042 local terms energy: -57.099358 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -147.629122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.679628 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.099 local terms energy: -50.011460 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -1.914 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -134.052224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.052224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.052224 (E_RNA) where: Base-Base interactions energy: -86.661 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.253 local terms energy: -47.138492 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.443 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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -136.084164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.084164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.300896 (E_RNA) where: Base-Base interactions energy: -79.605 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.042 local terms energy: -56.654067 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -124.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.935877 (E_RNA) where: Base-Base interactions energy: -82.457 where: short stacking energy: -32.877 Base-Backbone interact. energy: 0.066 local terms energy: -42.544639 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -217.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.527983 (E_RNA) where: Base-Base interactions energy: -148.848 where: short stacking energy: -66.749 Base-Backbone interact. energy: -0.985 local terms energy: -67.695434 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -199.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.755147 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.002 local terms energy: -69.097697 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -199.783785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.783785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.783785 (E_RNA) where: Base-Base interactions energy: -138.922 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.107 local terms energy: -60.754826 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -191.609264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.609264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.667307 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -52.190 Base-Backbone interact. energy: -0.172 local terms energy: -66.111400 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -192.805656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.805656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.909274 (E_RNA) where: Base-Base interactions energy: -132.146 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.147 local terms energy: -60.615926 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -177.731992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.731992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.879604 (E_RNA) where: Base-Base interactions energy: -116.740 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.100 local terms energy: -61.038801 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -181.387674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.387674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.429121 (E_RNA) where: Base-Base interactions energy: -115.155 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.013 local terms energy: -66.261280 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -140.315288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.323783 (E_RNA) where: Base-Base interactions energy: -79.078 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.127 local terms energy: -61.118999 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -132.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.061636 (E_RNA) where: Base-Base interactions energy: -81.435 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.067 local terms energy: -50.559841 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -10.170 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -132.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.501667 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.279 local terms energy: -47.499140 where: bonds (distance) C4'-P energy: -6.535 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -225.659983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.659983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.665644 (E_RNA) where: Base-Base interactions energy: -156.677 where: short stacking energy: -66.258 Base-Backbone interact. energy: -1.276 local terms energy: -67.713378 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -210.510343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.510343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.549925 (E_RNA) where: Base-Base interactions energy: -142.589 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.001 local terms energy: -67.959817 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -201.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512857 (E_RNA) where: Base-Base interactions energy: -134.210 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.090 local terms energy: -67.213292 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -181.585059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.585059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588055 (E_RNA) where: Base-Base interactions energy: -114.210 where: short stacking energy: -44.503 Base-Backbone interact. energy: -0.260 local terms energy: -67.117976 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -165.692594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.692594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.692594 (E_RNA) where: Base-Base interactions energy: -105.163 where: short stacking energy: -51.291 Base-Backbone interact. energy: -0.211 local terms energy: -60.318461 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -11.315 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: 76 Temperature: 1.150000 Total energy: -182.159980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.159980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236529 (E_RNA) where: Base-Base interactions energy: -125.979 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.108 local terms energy: -56.149563 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -159.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.242281 (E_RNA) where: Base-Base interactions energy: -99.142 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.025 local terms energy: -60.075049 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -171.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.804276 (E_RNA) where: Base-Base interactions energy: -116.576 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.003 local terms energy: -55.225200 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -18.529 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -146.510293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.510293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.528387 (E_RNA) where: Base-Base interactions energy: -86.081 where: short stacking energy: -36.452 Base-Backbone interact. energy: -0.010 local terms energy: -60.437299 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -144.362566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.407492 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.127 local terms energy: -48.057331 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -220.963510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.192121 (E_RNA) where: Base-Base interactions energy: -149.955 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.692 local terms energy: -70.544792 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -194.520816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.543086 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.385 local terms energy: -61.898430 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -214.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.465415 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.007 local terms energy: -72.482151 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -192.983155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.061304 (E_RNA) where: Base-Base interactions energy: -128.877 where: short stacking energy: -56.713 Base-Backbone interact. energy: -0.085 local terms energy: -64.099905 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -184.352337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.352337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530502 (E_RNA) where: Base-Base interactions energy: -116.387 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.125 local terms energy: -68.018425 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -200.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802828 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -55.595 Base-Backbone interact. energy: -0.039 local terms energy: -67.579536 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -161.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.042488 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -59.102 Base-Backbone interact. energy: -0.108 local terms energy: -48.584585 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -162.354257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.354257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.662283 (E_RNA) where: Base-Base interactions energy: -103.932 where: short stacking energy: -42.960 Base-Backbone interact. energy: -0.013 local terms energy: -58.717256 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -144.245656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.245656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.374160 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.025 local terms energy: -56.077963 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -136.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.433891 (E_RNA) where: Base-Base interactions energy: -85.978 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.066 local terms energy: -50.389940 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -225.900255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.900255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934156 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.098 local terms energy: -68.023846 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -199.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560191 (E_RNA) where: Base-Base interactions energy: -131.121 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.046 local terms energy: -68.394002 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -198.726143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.843224 (E_RNA) where: Base-Base interactions energy: -129.108 where: short stacking energy: -58.591 Base-Backbone interact. energy: 0.517 local terms energy: -70.252511 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -203.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154184 (E_RNA) where: Base-Base interactions energy: -139.934 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.005 local terms energy: -63.214959 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -198.979324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.979324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.112949 (E_RNA) where: Base-Base interactions energy: -140.707 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.538 local terms energy: -57.868191 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -168.129895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.129895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.135556 (E_RNA) where: Base-Base interactions energy: -110.068 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.120 local terms energy: -57.948311 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -182.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.761225 (E_RNA) where: Base-Base interactions energy: -121.386 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.162 local terms energy: -61.213225 where: bonds (distance) C4'-P energy: -7.111 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -155.418890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.418890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.499634 (E_RNA) where: Base-Base interactions energy: -98.922 where: short stacking energy: -41.670 Base-Backbone interact. energy: -1.785 local terms energy: -54.793163 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -157.574534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.574534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.585022 (E_RNA) where: Base-Base interactions energy: -102.861 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.085 local terms energy: -54.639522 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -145.409355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.409355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.539099 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.255 local terms energy: -57.555249 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -227.104661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.104661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.238865 (E_RNA) where: Base-Base interactions energy: -160.226 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.530 local terms energy: -66.482819 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -201.962534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.962534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.119729 (E_RNA) where: Base-Base interactions energy: -135.371 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.021 local terms energy: -66.727763 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -191.272534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.272534 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.328 local terms energy: -66.924542 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -14.407 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: 79 Temperature: 1.050000 Total energy: -192.716269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.716269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.886135 (E_RNA) where: Base-Base interactions energy: -124.885 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.090 local terms energy: -67.911088 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -183.451277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.451277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.683479 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.102 local terms energy: -66.503338 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -197.031539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031539 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.082 local terms energy: -58.195447 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -181.756310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.756310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.086118 (E_RNA) where: Base-Base interactions energy: -118.054 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.086 local terms energy: -63.945969 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -170.725020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.725020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.819062 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.094 local terms energy: -60.073569 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -157.249170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.249170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.419793 (E_RNA) where: Base-Base interactions energy: -104.784 where: short stacking energy: -44.510 Base-Backbone interact. energy: -0.041 local terms energy: -52.594562 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -125.347614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.347614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.550196 (E_RNA) where: Base-Base interactions energy: -78.915 where: short stacking energy: -38.019 Base-Backbone interact. energy: 1.562 local terms energy: -48.196713 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -225.366683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.366683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550134 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.040 local terms energy: -64.029762 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -203.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000062 (E_RNA) where: Base-Base interactions energy: -137.564 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.008 local terms energy: -66.428790 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -190.389648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.593539 (E_RNA) where: Base-Base interactions energy: -119.985 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.009 local terms energy: -70.599891 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -187.717215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.717876 (E_RNA) where: Base-Base interactions energy: -119.005 where: short stacking energy: -53.805 Base-Backbone interact. energy: 1.578 local terms energy: -70.291071 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -185.669264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.669264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.719917 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.625 local terms energy: -61.053920 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -174.429751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.429751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.590095 (E_RNA) where: Base-Base interactions energy: -122.312 where: short stacking energy: -55.213 Base-Backbone interact. energy: -0.139 local terms energy: -52.139571 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -153.154200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.154200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.224556 (E_RNA) where: Base-Base interactions energy: -95.651 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.192 local terms energy: -57.381342 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -160.752216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.752216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.774520 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -40.562 Base-Backbone interact. energy: -0.003 local terms energy: -58.450868 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -137.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.007881 (E_RNA) where: Base-Base interactions energy: -88.959 where: short stacking energy: -35.236 Base-Backbone interact. energy: 2.148 local terms energy: -51.196843 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -145.442029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.442029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.614625 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.378 local terms energy: -51.167347 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -222.511919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.511919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.511919 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.680 local terms energy: -64.774632 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -17.803 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: 81 Temperature: 0.950000 Total energy: -205.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.806106 (E_RNA) where: Base-Base interactions energy: -136.816 where: short stacking energy: -55.237 Base-Backbone interact. energy: -0.220 local terms energy: -68.769951 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -183.362735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.362735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.464955 (E_RNA) where: Base-Base interactions energy: -116.746 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.003 local terms energy: -66.715982 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -188.881016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.881016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.882648 (E_RNA) where: Base-Base interactions energy: -130.869 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.155 local terms energy: -57.857880 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -0.864 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -178.134813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.486390 (E_RNA) where: Base-Base interactions energy: -115.352 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.681 local terms energy: -62.454006 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -178.719015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.719015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.791649 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.003 local terms energy: -60.961845 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -155.884990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.884990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.014034 (E_RNA) where: Base-Base interactions energy: -95.775 where: short stacking energy: -44.491 Base-Backbone interact. energy: -0.372 local terms energy: -59.867267 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -144.775435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.775435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.888073 (E_RNA) where: Base-Base interactions energy: -91.530 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.097 local terms energy: -53.261280 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -9.952 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -166.732210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.732210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.849786 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.051 local terms energy: -60.177845 where: bonds (distance) C4'-P energy: -7.244 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -147.725334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.725334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.908937 (E_RNA) where: Base-Base interactions energy: -101.116 where: short stacking energy: -41.365 Base-Backbone interact. energy: -0.506 local terms energy: -46.287197 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -9.107 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -224.191416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.191416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191416 (E_RNA) where: Base-Base interactions energy: -151.991 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.434 local terms energy: -71.766467 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -17.472 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: 82 Temperature: 0.950000 Total energy: -197.075734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.075734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.075734 (E_RNA) where: Base-Base interactions energy: -126.641 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.000 local terms energy: -70.434650 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -194.915133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.915133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.940906 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -51.337 Base-Backbone interact. energy: -0.001 local terms energy: -70.486454 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -179.478893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.478893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.629005 (E_RNA) where: Base-Base interactions energy: -119.244 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.115 local terms energy: -60.270130 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -179.920058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.920058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.967345 (E_RNA) where: Base-Base interactions energy: -123.418 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.155 local terms energy: -56.394325 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -177.755691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755691 (E_RNA) where: Base-Base interactions energy: -103.922 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.042 local terms energy: -73.791474 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.551 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -161.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.588512 (E_RNA) where: Base-Base interactions energy: -105.766 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.103 local terms energy: -55.719489 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -152.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.599062 (E_RNA) where: Base-Base interactions energy: -97.307 where: short stacking energy: -44.189 Base-Backbone interact. energy: -1.127 local terms energy: -54.164264 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -153.043152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.043152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.090502 (E_RNA) where: Base-Base interactions energy: -98.747 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.210 local terms energy: -54.133869 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -143.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.901264 (E_RNA) where: Base-Base interactions energy: -95.843 where: short stacking energy: -43.542 Base-Backbone interact. energy: 0.349 local terms energy: -48.407454 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -7.695 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -8.013 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -216.471663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.471663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.615767 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -65.528 Base-Backbone interact. energy: 0.198 local terms energy: -69.714789 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -204.626913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.626913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792228 (E_RNA) where: Base-Base interactions energy: -133.569 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.550 local terms energy: -70.672882 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -193.921890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.921890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.921890 (E_RNA) where: Base-Base interactions energy: -131.877 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.009 local terms energy: -62.036669 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.680 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: 83 Temperature: 1.050000 Total energy: -178.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.285838 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.915 local terms energy: -57.280367 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -172.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.599076 (E_RNA) where: Base-Base interactions energy: -111.207 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.003 local terms energy: -61.388613 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -173.858488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.858488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.885378 (E_RNA) where: Base-Base interactions energy: -106.673 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.108 local terms energy: -67.104158 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -176.576163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.576163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.606319 (E_RNA) where: Base-Base interactions energy: -113.092 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.023 local terms energy: -63.490994 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -153.329456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.329456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.329456 (E_RNA) where: Base-Base interactions energy: -97.004 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.330 local terms energy: -55.995881 where: bonds (distance) C4'-P energy: -7.752 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -166.787292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.787292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953842 (E_RNA) where: Base-Base interactions energy: -110.692 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.016 local terms energy: -56.246059 where: bonds (distance) C4'-P energy: -7.583 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -158.767566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.806061 (E_RNA) where: Base-Base interactions energy: -103.263 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.235 local terms energy: -55.308232 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -220.676556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.676556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.702953 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.481 local terms energy: -65.302380 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -208.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.839971 (E_RNA) where: Base-Base interactions energy: -135.231 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.008 local terms energy: -73.601186 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -203.700988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.700988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700988 (E_RNA) where: Base-Base interactions energy: -138.273 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.010 local terms energy: -65.417645 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -14.754 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: 84 Temperature: 1.050000 Total energy: -189.590217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.590217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.602233 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.003 local terms energy: -67.070374 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -175.453007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.453007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.453007 (E_RNA) where: Base-Base interactions energy: -121.702 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.625 local terms energy: -53.125328 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -172.711115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.711115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.751036 (E_RNA) where: Base-Base interactions energy: -113.001 where: short stacking energy: -42.244 Base-Backbone interact. energy: -1.434 local terms energy: -58.315726 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -160.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.344189 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.005 local terms energy: -56.942593 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -174.054324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.054324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.067295 (E_RNA) where: Base-Base interactions energy: -108.771 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.015 local terms energy: -65.281687 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -156.529916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.529916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.555838 (E_RNA) where: Base-Base interactions energy: -106.577 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.718 local terms energy: -49.260781 where: bonds (distance) C4'-P energy: -5.550 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -153.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.910279 (E_RNA) where: Base-Base interactions energy: -95.506 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.017 local terms energy: -58.387342 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -8.526 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -220.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.856710 (E_RNA) where: Base-Base interactions energy: -153.962 where: short stacking energy: -60.381 Base-Backbone interact. energy: 0.848 local terms energy: -67.742534 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -197.995229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.995229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.995229 (E_RNA) where: Base-Base interactions energy: -125.452 where: short stacking energy: -52.797 Base-Backbone interact. energy: -0.104 local terms energy: -72.439081 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -18.177 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: 85 Temperature: 1.000000 Total energy: -202.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.848026 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.299 local terms energy: -71.562924 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -18.118 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: 85 Temperature: 1.050000 Total energy: -178.175589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.175589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.175589 (E_RNA) where: Base-Base interactions energy: -118.632 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.025 local terms energy: -59.518022 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -177.107753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.107753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.157603 (E_RNA) where: Base-Base interactions energy: -115.426 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.311 local terms energy: -61.420586 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -183.997126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.997126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.997126 (E_RNA) where: Base-Base interactions energy: -126.156 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.197 local terms energy: -57.644196 where: bonds (distance) C4'-P energy: -5.190 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -15.596 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -175.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.100981 (E_RNA) where: Base-Base interactions energy: -116.464 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.613 local terms energy: -58.023774 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -176.618480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618480 (E_RNA) where: Base-Base interactions energy: -120.320 where: short stacking energy: -43.611 Base-Backbone interact. energy: 1.048 local terms energy: -57.346737 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -10.068 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: 85 Temperature: 1.300000 Total energy: -156.757978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.757978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.817491 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.080 local terms energy: -52.455714 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -149.334048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.385084 (E_RNA) where: Base-Base interactions energy: -96.915 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.348 local terms energy: -52.122197 where: bonds (distance) C4'-P energy: -6.879 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -223.277144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.472336 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -58.029 Base-Backbone interact. energy: -1.605 local terms energy: -65.480318 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -205.429839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.429839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.514975 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.008 local terms energy: -67.800937 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -213.288368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.607525 (E_RNA) where: Base-Base interactions energy: -142.808 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.001 local terms energy: -70.798552 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -172.209395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.209395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.209395 (E_RNA) where: Base-Base interactions energy: -112.684 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.273 local terms energy: -59.252329 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -177.872099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.872099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.022420 (E_RNA) where: Base-Base interactions energy: -121.245 where: short stacking energy: -50.034 Base-Backbone interact. energy: -0.139 local terms energy: -56.638868 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -3.531 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -172.384445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.384445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.400052 (E_RNA) where: Base-Base interactions energy: -112.210 where: short stacking energy: -46.139 Base-Backbone interact. energy: -0.441 local terms energy: -59.748680 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -157.506329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.506329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.930639 (E_RNA) where: Base-Base interactions energy: -99.445 where: short stacking energy: -43.337 Base-Backbone interact. energy: 0.263 local terms energy: -58.749011 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -167.756485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.756485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.756485 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.484 local terms energy: -62.332086 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -156.070944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.070944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.070944 (E_RNA) where: Base-Base interactions energy: -101.246 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.698 local terms energy: -54.126095 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -8.112 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -156.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.334681 (E_RNA) where: Base-Base interactions energy: -94.792 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.611 local terms energy: -60.931267 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -224.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.978972 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.385 local terms energy: -74.534876 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -208.507852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.507852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.581875 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -64.162 Base-Backbone interact. energy: -0.001 local terms energy: -63.927875 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -198.271144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.271144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.379914 (E_RNA) where: Base-Base interactions energy: -127.725 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.001 local terms energy: -70.653701 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -190.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.387140 (E_RNA) where: Base-Base interactions energy: -116.865 where: short stacking energy: -58.150 Base-Backbone interact. energy: 0.671 local terms energy: -74.193476 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -18.464 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: 87 Temperature: 1.100000 Total energy: -187.893498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.893498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.912102 (E_RNA) where: Base-Base interactions energy: -125.440 where: short stacking energy: -55.926 Base-Backbone interact. energy: -0.370 local terms energy: -62.101720 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -176.746888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.746888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.746888 (E_RNA) where: Base-Base interactions energy: -116.764 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.054 local terms energy: -59.928166 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -12.251 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -171.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.918487 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.197 local terms energy: -60.283543 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -2.519 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -161.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.069048 (E_RNA) where: Base-Base interactions energy: -106.912 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.080 local terms energy: -55.077229 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -161.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.312354 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.527 local terms energy: -50.199435 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -6.156 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -125.269208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.269208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.281566 (E_RNA) where: Base-Base interactions energy: -74.340 where: short stacking energy: -27.286 Base-Backbone interact. energy: -0.114 local terms energy: -50.828082 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -218.717577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.106929 (E_RNA) where: Base-Base interactions energy: -145.942 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.907 local terms energy: -72.257277 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -209.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.530025 (E_RNA) where: Base-Base interactions energy: -139.478 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.003 local terms energy: -70.049197 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -199.238621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648668 (E_RNA) where: Base-Base interactions energy: -134.507 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.844 local terms energy: -64.297420 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -193.393633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.393633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.436049 (E_RNA) where: Base-Base interactions energy: -127.897 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.003 local terms energy: -65.536036 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -174.955153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.955153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.011995 (E_RNA) where: Base-Base interactions energy: -112.657 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.080 local terms energy: -62.275300 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -192.298181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392817 (E_RNA) where: Base-Base interactions energy: -124.847 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.003 local terms energy: -67.542300 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -159.829373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.829373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.867066 (E_RNA) where: Base-Base interactions energy: -103.060 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.046 local terms energy: -56.760983 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -159.840615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.840615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.994976 (E_RNA) where: Base-Base interactions energy: -109.784 where: short stacking energy: -42.530 Base-Backbone interact. energy: 0.271 local terms energy: -50.482626 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -150.747112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.747112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.082469 (E_RNA) where: Base-Base interactions energy: -96.672 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.110 local terms energy: -54.300772 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -6.032 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -148.764619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.764619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.318962 (E_RNA) where: Base-Base interactions energy: -96.441 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.015 local terms energy: -52.862573 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -8.374 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -211.445160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.445160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.503832 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.808 local terms energy: -61.546664 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -200.209647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.209647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.394594 (E_RNA) where: Base-Base interactions energy: -137.811 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.483 local terms energy: -62.100931 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -6.964 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -201.548881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.650981 (E_RNA) where: Base-Base interactions energy: -135.556 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.158 local terms energy: -65.936761 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -190.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.324847 (E_RNA) where: Base-Base interactions energy: -130.449 where: short stacking energy: -50.969 Base-Backbone interact. energy: -0.467 local terms energy: -59.408938 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -195.273536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.273536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.273536 (E_RNA) where: Base-Base interactions energy: -132.132 where: short stacking energy: -49.504 Base-Backbone interact. energy: -0.217 local terms energy: -62.924745 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -11.725 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: 89 Temperature: 1.150000 Total energy: -168.580784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.580784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.714001 (E_RNA) where: Base-Base interactions energy: -106.468 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.155 local terms energy: -62.091528 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -159.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.646679 (E_RNA) where: Base-Base interactions energy: -100.913 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.119 local terms energy: -58.614483 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -9.105 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -168.850258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.850258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.222021 (E_RNA) where: Base-Base interactions energy: -114.085 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.002 local terms energy: -55.135145 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -151.130150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.130150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.199620 (E_RNA) where: Base-Base interactions energy: -101.994 where: short stacking energy: -47.153 Base-Backbone interact. energy: -0.607 local terms energy: -48.598667 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -160.601144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.601144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.642276 (E_RNA) where: Base-Base interactions energy: -98.372 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.028 local terms energy: -62.242741 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -10.550 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -225.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.189380 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.312 local terms energy: -66.464315 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -214.179263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.179263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.270158 (E_RNA) where: Base-Base interactions energy: -143.446 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.147 local terms energy: -70.676625 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -209.566663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.566663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582603 (E_RNA) where: Base-Base interactions energy: -140.784 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.818 local terms energy: -67.979825 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -183.631218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.631218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.639642 (E_RNA) where: Base-Base interactions energy: -118.836 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.075 local terms energy: -64.728211 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -183.148933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.148933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.238546 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.353 local terms energy: -59.223397 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -6.930 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -185.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.493150 (E_RNA) where: Base-Base interactions energy: -131.918 where: short stacking energy: -55.129 Base-Backbone interact. energy: -0.348 local terms energy: -53.226951 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -176.061992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.061992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.189156 (E_RNA) where: Base-Base interactions energy: -114.607 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.377 local terms energy: -61.204673 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -159.357737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.357737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.357737 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -44.889 Base-Backbone interact. energy: 0.339 local terms energy: -54.439375 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -161.975618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416945 (E_RNA) where: Base-Base interactions energy: -113.512 where: short stacking energy: -55.932 Base-Backbone interact. energy: 0.495 local terms energy: -49.399757 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -138.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.058802 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -26.863 Base-Backbone interact. energy: -0.125 local terms energy: -55.549094 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -223.917335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.917335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.972432 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.066 local terms energy: -71.932083 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -206.356569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.356569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.363674 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.134 local terms energy: -69.119097 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -190.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.086756 (E_RNA) where: Base-Base interactions energy: -126.669 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.022 local terms energy: -63.395473 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -11.544 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: 91 Temperature: 1.050000 Total energy: -187.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.883477 (E_RNA) where: Base-Base interactions energy: -127.423 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.001 local terms energy: -60.458975 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -185.030797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.030797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343135 (E_RNA) where: Base-Base interactions energy: -123.004 where: short stacking energy: -55.673 Base-Backbone interact. energy: -0.109 local terms energy: -62.230148 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -10.157 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -193.645301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.645301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.646147 (E_RNA) where: Base-Base interactions energy: -133.700 where: short stacking energy: -53.522 Base-Backbone interact. energy: -0.065 local terms energy: -59.881305 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -165.239890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.239890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.547517 (E_RNA) where: Base-Base interactions energy: -114.690 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.661 local terms energy: -50.196034 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -8.677 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -164.608079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.608079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.675502 (E_RNA) where: Base-Base interactions energy: -114.451 where: short stacking energy: -40.876 Base-Backbone interact. energy: 0.193 local terms energy: -50.417905 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -123.632036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.054929 (E_RNA) where: Base-Base interactions energy: -75.529 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.925 local terms energy: -47.600859 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -142.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.701336 (E_RNA) where: Base-Base interactions energy: -95.441 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.414 local terms energy: -46.846430 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -4.388 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -216.020805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.042703 (E_RNA) where: Base-Base interactions energy: -146.177 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.068 local terms energy: -69.797593 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -213.030432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.047001 (E_RNA) where: Base-Base interactions energy: -142.959 where: short stacking energy: -69.014 Base-Backbone interact. energy: 0.859 local terms energy: -70.947144 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -189.457848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.457848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.649825 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.016 local terms energy: -64.199241 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -186.456396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.456396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.560485 (E_RNA) where: Base-Base interactions energy: -121.758 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.005 local terms energy: -64.797927 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -201.323359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.323359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.473346 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.025 local terms energy: -61.551507 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -184.162028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.162028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.197381 (E_RNA) where: Base-Base interactions energy: -122.641 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.200 local terms energy: -61.357063 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -179.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997699 (E_RNA) where: Base-Base interactions energy: -115.261 where: short stacking energy: -54.030 Base-Backbone interact. energy: -0.217 local terms energy: -64.519616 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -166.135496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.135496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.135496 (E_RNA) where: Base-Base interactions energy: -118.236 where: short stacking energy: -44.815 Base-Backbone interact. energy: 0.892 local terms energy: -48.791450 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -146.520547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.520547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.875053 (E_RNA) where: Base-Base interactions energy: -89.725 where: short stacking energy: -35.170 Base-Backbone interact. energy: -0.310 local terms energy: -56.839259 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -159.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.362049 (E_RNA) where: Base-Base interactions energy: -105.614 where: short stacking energy: -41.330 Base-Backbone interact. energy: 1.231 local terms energy: -54.978499 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -212.695275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.898365 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.134 local terms energy: -74.587295 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -213.806864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.806864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806864 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.019 local terms energy: -74.527028 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -195.105090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.105090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105090 (E_RNA) where: Base-Base interactions energy: -129.558 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.102 local terms energy: -65.445673 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -185.302636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.302636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307073 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -50.105 Base-Backbone interact. energy: -1.456 local terms energy: -65.833351 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -187.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.418326 (E_RNA) where: Base-Base interactions energy: -129.613 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.006 local terms energy: -57.799329 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -175.297832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.297832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.422637 (E_RNA) where: Base-Base interactions energy: -114.271 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.005 local terms energy: -61.146355 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -168.905903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.905903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.920404 (E_RNA) where: Base-Base interactions energy: -113.070 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.046 local terms energy: -55.804986 where: bonds (distance) C4'-P energy: -7.193 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -145.458221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.458221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.544736 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -47.795 Base-Backbone interact. energy: -0.050 local terms energy: -49.786392 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -162.804212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.804212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.852348 (E_RNA) where: Base-Base interactions energy: -110.552 where: short stacking energy: -50.955 Base-Backbone interact. energy: -0.016 local terms energy: -52.284809 where: bonds (distance) C4'-P energy: -5.062 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -146.949600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.949600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.024521 (E_RNA) where: Base-Base interactions energy: -104.251 where: short stacking energy: -47.629 Base-Backbone interact. energy: -0.701 local terms energy: -42.072572 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -4.698 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -214.951212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.951212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.951212 (E_RNA) where: Base-Base interactions energy: -143.758 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.205 local terms energy: -70.988147 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -17.454 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -210.766458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.766458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.773895 (E_RNA) where: Base-Base interactions energy: -137.114 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.775 local terms energy: -72.884336 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -193.933361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.933361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223034 (E_RNA) where: Base-Base interactions energy: -135.043 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.006 local terms energy: -59.173883 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -2.077 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -186.964982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.964982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.007814 (E_RNA) where: Base-Base interactions energy: -128.409 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.020 local terms energy: -58.578387 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -187.584372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.584372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.830614 (E_RNA) where: Base-Base interactions energy: -122.208 where: short stacking energy: -57.980 Base-Backbone interact. energy: 0.138 local terms energy: -65.760863 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -169.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.298716 (E_RNA) where: Base-Base interactions energy: -105.904 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.102 local terms energy: -63.292870 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -148.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.515194 (E_RNA) where: Base-Base interactions energy: -96.824 where: short stacking energy: -50.950 Base-Backbone interact. energy: 0.278 local terms energy: -51.968912 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -165.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.789047 (E_RNA) where: Base-Base interactions energy: -120.739 where: short stacking energy: -50.064 Base-Backbone interact. energy: -1.089 local terms energy: -43.960961 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: 5.371 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -140.122793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.122793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.480004 (E_RNA) where: Base-Base interactions energy: -92.683 where: short stacking energy: -38.435 Base-Backbone interact. energy: -0.162 local terms energy: -47.634797 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -156.281344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.281344 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.203 local terms energy: -56.075269 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -12.006 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -216.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.243962 (E_RNA) where: Base-Base interactions energy: -141.130 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.154 local terms energy: -74.960871 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -199.503758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.503758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.620255 (E_RNA) where: Base-Base interactions energy: -131.543 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.017 local terms energy: -68.060819 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -206.863504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.863504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.863504 (E_RNA) where: Base-Base interactions energy: -135.783 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.096 local terms energy: -70.984662 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -190.948517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.948517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.996292 (E_RNA) where: Base-Base interactions energy: -124.764 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.058 local terms energy: -66.174156 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -183.532433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.532433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.678274 (E_RNA) where: Base-Base interactions energy: -113.663 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.110 local terms energy: -69.904981 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -182.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.741432 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -60.101 Base-Backbone interact. energy: -0.021 local terms energy: -63.505858 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -151.270022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.270022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.319927 (E_RNA) where: Base-Base interactions energy: -106.513 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.399 local terms energy: -44.407762 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -140.986421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.986421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.994158 (E_RNA) where: Base-Base interactions energy: -92.110 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.222 local terms energy: -48.662000 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -2.159 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -142.534742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.534742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.682025 (E_RNA) where: Base-Base interactions energy: -89.231 where: short stacking energy: -28.828 Base-Backbone interact. energy: -0.201 local terms energy: -53.250035 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -162.709111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.709111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.794698 (E_RNA) where: Base-Base interactions energy: -108.355 where: short stacking energy: -42.267 Base-Backbone interact. energy: -0.051 local terms energy: -54.389205 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -211.286971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.286971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.331966 (E_RNA) where: Base-Base interactions energy: -139.352 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.066 local terms energy: -71.914007 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -208.739357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.739357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.739357 (E_RNA) where: Base-Base interactions energy: -143.201 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.008 local terms energy: -65.531205 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -19.575 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -192.054690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.054690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.082071 (E_RNA) where: Base-Base interactions energy: -122.691 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.171 local terms energy: -69.219684 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -205.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.823575 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.033 local terms energy: -75.022299 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -180.897915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.897915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.967309 (E_RNA) where: Base-Base interactions energy: -120.457 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.216 local terms energy: -60.294449 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -181.190800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.288659 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -43.650 Base-Backbone interact. energy: 3.524 local terms energy: -65.044860 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -160.010247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.010247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.081664 (E_RNA) where: Base-Base interactions energy: -107.776 where: short stacking energy: -57.288 Base-Backbone interact. energy: 1.767 local terms energy: -54.073382 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -158.099177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.099177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127233 (E_RNA) where: Base-Base interactions energy: -99.902 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.109 local terms energy: -58.116359 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -142.132102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.132102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.159771 (E_RNA) where: Base-Base interactions energy: -97.814 where: short stacking energy: -55.129 Base-Backbone interact. energy: -0.946 local terms energy: -43.400478 where: bonds (distance) C4'-P energy: -7.244 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -139.431508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.431508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.693633 (E_RNA) where: Base-Base interactions energy: -95.788 where: short stacking energy: -40.667 Base-Backbone interact. energy: 0.821 local terms energy: -44.726892 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -8.728 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -214.414078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.414078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.496244 (E_RNA) where: Base-Base interactions energy: -149.759 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.258 local terms energy: -64.478971 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -213.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.299738 (E_RNA) where: Base-Base interactions energy: -147.171 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.001 local terms energy: -66.127970 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -211.138153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.198083 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.027 local terms energy: -68.945420 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -192.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.832320 (E_RNA) where: Base-Base interactions energy: -132.076 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.445 local terms energy: -60.311963 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -15.546 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -187.775498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.775498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.826638 (E_RNA) where: Base-Base interactions energy: -122.471 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.052 local terms energy: -65.303607 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -149.838007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.838007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.862790 (E_RNA) where: Base-Base interactions energy: -96.708 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.252 local terms energy: -52.903529 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -185.852413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.910971 (E_RNA) where: Base-Base interactions energy: -127.419 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.216 local terms energy: -58.276522 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -143.010536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.010536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010536 (E_RNA) where: Base-Base interactions energy: -102.291 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.045 local terms energy: -40.673908 where: bonds (distance) C4'-P energy: -5.305 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -6.875 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -150.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.070870 (E_RNA) where: Base-Base interactions energy: -101.316 where: short stacking energy: -44.618 Base-Backbone interact. energy: -0.279 local terms energy: -48.475930 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -151.153228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.153228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.153228 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -49.694 Base-Backbone interact. energy: 0.319 local terms energy: -47.345691 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -3.614 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -11.158 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -215.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677831 (E_RNA) where: Base-Base interactions energy: -140.965 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.157 local terms energy: -74.555815 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -201.272676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.272676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.276364 (E_RNA) where: Base-Base interactions energy: -132.526 where: short stacking energy: -52.108 Base-Backbone interact. energy: -0.180 local terms energy: -68.570131 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -192.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.992080 (E_RNA) where: Base-Base interactions energy: -128.780 where: short stacking energy: -51.256 Base-Backbone interact. energy: -0.668 local terms energy: -63.543994 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -198.905205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.905205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.905205 (E_RNA) where: Base-Base interactions energy: -136.845 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.044 local terms energy: -62.015708 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -16.893 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: 98 Temperature: 1.100000 Total energy: -166.037462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.037462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059617 (E_RNA) where: Base-Base interactions energy: -110.107 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.049 local terms energy: -55.903789 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -178.155945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.389168 (E_RNA) where: Base-Base interactions energy: -123.533 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.175 local terms energy: -54.681133 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -174.965735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.965735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.064240 (E_RNA) where: Base-Base interactions energy: -120.139 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.145 local terms energy: -54.780408 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -177.798400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.816403 (E_RNA) where: Base-Base interactions energy: -115.948 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.155 local terms energy: -61.713305 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -177.180948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.180948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.180948 (E_RNA) where: Base-Base interactions energy: -116.853 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.001 local terms energy: -60.327142 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -14.926 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: 98 Temperature: 1.350000 Total energy: -142.300072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.300072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.300072 (E_RNA) where: Base-Base interactions energy: -92.053 where: short stacking energy: -37.770 Base-Backbone interact. energy: -0.283 local terms energy: -49.964693 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -6.344 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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -202.685764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.685764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.714359 (E_RNA) where: Base-Base interactions energy: -133.696 where: short stacking energy: -58.040 Base-Backbone interact. energy: -0.016 local terms energy: -69.002386 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -205.196114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.196114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.348978 (E_RNA) where: Base-Base interactions energy: -135.007 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.031 local terms energy: -70.311709 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -198.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.054050 (E_RNA) where: Base-Base interactions energy: -141.439 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.048 local terms energy: -56.566590 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -193.192251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.192251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.210487 (E_RNA) where: Base-Base interactions energy: -123.301 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.563 local terms energy: -69.346753 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -165.927089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.927089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.927089 (E_RNA) where: Base-Base interactions energy: -111.824 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.199 local terms energy: -53.904405 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -201.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.813493 (E_RNA) where: Base-Base interactions energy: -138.862 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.099 local terms energy: -62.852496 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -173.610685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.610685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.685901 (E_RNA) where: Base-Base interactions energy: -109.774 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.012 local terms energy: -63.900492 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -155.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.649611 (E_RNA) where: Base-Base interactions energy: -99.618 where: short stacking energy: -48.622 Base-Backbone interact. energy: -0.002 local terms energy: -56.029144 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -160.669053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.669053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.733820 (E_RNA) where: Base-Base interactions energy: -114.934 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.102 local terms energy: -45.697828 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -152.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.106950 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -40.534 Base-Backbone interact. energy: -1.060 local terms energy: -63.031769 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -219.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.782536 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -68.391 Base-Backbone interact. energy: -0.001 local terms energy: -76.703458 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -205.657636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657636 (E_RNA) where: Base-Base interactions energy: -135.614 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.599 local terms energy: -69.444060 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -18.091 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: 100 Temperature: 1.000000 Total energy: -198.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829344 (E_RNA) where: Base-Base interactions energy: -134.853 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.027 local terms energy: -63.949589 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -13.635 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: 100 Temperature: 1.050000 Total energy: -198.151864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.151864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.155368 (E_RNA) where: Base-Base interactions energy: -137.279 where: short stacking energy: -59.302 Base-Backbone interact. energy: -0.000 local terms energy: -60.876461 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -193.795211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.795211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.795211 (E_RNA) where: Base-Base interactions energy: -129.707 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.094 local terms energy: -63.993639 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -11.895 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: 100 Temperature: 1.150000 Total energy: -173.129287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.129287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.194372 (E_RNA) where: Base-Base interactions energy: -109.352 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.104 local terms energy: -63.737748 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -180.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.303677 (E_RNA) where: Base-Base interactions energy: -126.530 where: short stacking energy: -55.361 Base-Backbone interact. energy: 0.305 local terms energy: -54.078580 where: bonds (distance) C4'-P energy: -4.326 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -163.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.036494 (E_RNA) where: Base-Base interactions energy: -107.059 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.072 local terms energy: -55.905348 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -166.042775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.042775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.286153 (E_RNA) where: Base-Base interactions energy: -104.354 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.020 local terms energy: -61.911978 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -152.278384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.278384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.290025 (E_RNA) where: Base-Base interactions energy: -102.388 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.202 local terms energy: -49.700177 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -218.865520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.865520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.909249 (E_RNA) where: Base-Base interactions energy: -145.766 where: short stacking energy: -59.946 Base-Backbone interact. energy: -0.009 local terms energy: -73.134550 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -210.223440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.223440 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.003 local terms energy: -75.194453 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -22.293 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: 101 Temperature: 1.000000 Total energy: -211.360114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377239 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -57.486 Base-Backbone interact. energy: -0.816 local terms energy: -62.978751 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -203.422052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.422052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.422052 (E_RNA) where: Base-Base interactions energy: -144.095 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.035 local terms energy: -59.291539 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -19.743 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -187.998365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.998365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.998365 (E_RNA) where: Base-Base interactions energy: -128.381 where: short stacking energy: -50.218 Base-Backbone interact. energy: 0.359 local terms energy: -59.976340 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -177.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.525842 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.083 local terms energy: -59.988127 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -9.373 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -178.344382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.344382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.436549 (E_RNA) where: Base-Base interactions energy: -120.604 where: short stacking energy: -55.370 Base-Backbone interact. energy: 1.209 local terms energy: -59.042206 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -162.288483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.758315 (E_RNA) where: Base-Base interactions energy: -97.160 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.053 local terms energy: -65.545386 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -157.229378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.229378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.321072 (E_RNA) where: Base-Base interactions energy: -97.837 where: short stacking energy: -43.529 Base-Backbone interact. energy: 3.957 local terms energy: -63.440850 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -128.839092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.839092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.884362 (E_RNA) where: Base-Base interactions energy: -83.988 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.105 local terms energy: -44.791312 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -210.847559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.847559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.893003 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.007 local terms energy: -74.276721 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -207.059445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.059445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.059445 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.341 local terms energy: -69.826711 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -18.164 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: 102 Temperature: 1.000000 Total energy: -214.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.942309 (E_RNA) where: Base-Base interactions energy: -146.387 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.785 local terms energy: -67.769684 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -197.618372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.866862 (E_RNA) where: Base-Base interactions energy: -127.349 where: short stacking energy: -54.034 Base-Backbone interact. energy: -0.011 local terms energy: -70.507183 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -178.488192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.488192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.533872 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.003 local terms energy: -63.417860 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -172.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.208614 (E_RNA) where: Base-Base interactions energy: -120.246 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.107 local terms energy: -51.855870 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -169.890367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.890367 (E_RNA) where: Base-Base interactions energy: -109.725 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.293 local terms energy: -59.872349 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -159.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.695254 (E_RNA) where: Base-Base interactions energy: -111.012 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.042 local terms energy: -48.641299 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -158.538004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.538004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.549648 (E_RNA) where: Base-Base interactions energy: -103.272 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.637 local terms energy: -54.641278 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -134.663656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.663656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.663656 (E_RNA) where: Base-Base interactions energy: -85.004 where: short stacking energy: -39.897 Base-Backbone interact. energy: 0.790 local terms energy: -50.450273 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -216.259740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.259740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.259740 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -68.303 Base-Backbone interact. energy: -0.046 local terms energy: -74.396136 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -18.672 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: 103 Temperature: 0.950000 Total energy: -215.645923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.778486 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -51.707 Base-Backbone interact. energy: 1.651 local terms energy: -65.233140 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -202.839986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.839986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859031 (E_RNA) where: Base-Base interactions energy: -137.362 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.015 local terms energy: -65.481502 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -190.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.167193 (E_RNA) where: Base-Base interactions energy: -125.497 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.631 local terms energy: -64.039149 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -201.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.931193 (E_RNA) where: Base-Base interactions energy: -135.304 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.001 local terms energy: -66.625930 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -164.635879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.635879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.799844 (E_RNA) where: Base-Base interactions energy: -97.602 where: short stacking energy: -41.394 Base-Backbone interact. energy: -1.356 local terms energy: -65.841516 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -162.118675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.118675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.303571 (E_RNA) where: Base-Base interactions energy: -112.197 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.102 local terms energy: -50.003761 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -162.611090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.611090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.611090 (E_RNA) where: Base-Base interactions energy: -104.926 where: short stacking energy: -50.194 Base-Backbone interact. energy: -0.205 local terms energy: -57.480130 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -13.338 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -135.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.018313 (E_RNA) where: Base-Base interactions energy: -92.012 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.180 local terms energy: -43.826720 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -149.557389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.557389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.745582 (E_RNA) where: Base-Base interactions energy: -101.017 where: short stacking energy: -39.959 Base-Backbone interact. energy: 0.655 local terms energy: -49.383356 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -219.430240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.430240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.430240 (E_RNA) where: Base-Base interactions energy: -151.914 where: short stacking energy: -55.671 Base-Backbone interact. energy: -0.281 local terms energy: -67.235411 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -12.550 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -211.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.610315 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -61.250 Base-Backbone interact. energy: 0.247 local terms energy: -65.213557 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -198.589685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.589685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.643000 (E_RNA) where: Base-Base interactions energy: -128.874 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.006 local terms energy: -69.762991 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -191.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.194420 (E_RNA) where: Base-Base interactions energy: -135.753 where: short stacking energy: -46.641 Base-Backbone interact. energy: 0.288 local terms energy: -55.729243 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -6.753 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: 104 Temperature: 1.100000 Total energy: -188.716153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.716153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.716414 (E_RNA) where: Base-Base interactions energy: -118.586 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.100 local terms energy: -70.030946 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -16.176 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -163.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107174 (E_RNA) where: Base-Base interactions energy: -115.289 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.199 local terms energy: -47.619099 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -157.806304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.806304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.807018 (E_RNA) where: Base-Base interactions energy: -100.480 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.298 local terms energy: -57.029832 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -142.552474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.552474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.552474 (E_RNA) where: Base-Base interactions energy: -87.957 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.776 local terms energy: -53.819260 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -126.018536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.018536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197482 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -31.716 Base-Backbone interact. energy: -1.004 local terms energy: -39.410908 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -147.291929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.297600 (E_RNA) where: Base-Base interactions energy: -92.952 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.561 local terms energy: -53.784431 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -222.268190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268190 (E_RNA) where: Base-Base interactions energy: -160.334 where: short stacking energy: -56.391 Base-Backbone interact. energy: -1.178 local terms energy: -60.755709 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -12.778 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -217.853771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.853771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.931061 (E_RNA) where: Base-Base interactions energy: -146.431 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.497 local terms energy: -71.003136 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -200.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580573 (E_RNA) where: Base-Base interactions energy: -137.236 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.125 local terms energy: -63.219018 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -188.741199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.824041 (E_RNA) where: Base-Base interactions energy: -135.297 where: short stacking energy: -57.002 Base-Backbone interact. energy: 0.461 local terms energy: -53.988119 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -193.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.339873 (E_RNA) where: Base-Base interactions energy: -133.506 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.215 local terms energy: -59.619027 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -169.689044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.710991 (E_RNA) where: Base-Base interactions energy: -111.655 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.101 local terms energy: -57.954847 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -166.084998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.084998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.394309 (E_RNA) where: Base-Base interactions energy: -108.754 where: short stacking energy: -53.106 Base-Backbone interact. energy: -0.753 local terms energy: -56.886692 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -135.939690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.939690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.939690 (E_RNA) where: Base-Base interactions energy: -86.108 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.150 local terms energy: -49.681411 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -3.777 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -155.665355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.665355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858689 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.133 local terms energy: -57.630429 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -150.527972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.527972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.527972 (E_RNA) where: Base-Base interactions energy: -94.994 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.279 local terms energy: -55.254589 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -215.262111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.262111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582328 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -55.549 Base-Backbone interact. energy: -0.251 local terms energy: -70.096807 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -224.207513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.262642 (E_RNA) where: Base-Base interactions energy: -152.646 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.895 local terms energy: -70.721417 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -206.870119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885624 (E_RNA) where: Base-Base interactions energy: -138.900 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.098 local terms energy: -67.888355 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -182.881583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.881583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.266521 (E_RNA) where: Base-Base interactions energy: -125.857 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.049 local terms energy: -57.360586 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -190.620481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.620481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.646016 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.221 local terms energy: -57.685472 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -183.522403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.522403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643656 (E_RNA) where: Base-Base interactions energy: -122.199 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.002 local terms energy: -61.442809 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -162.552257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.552257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.552257 (E_RNA) where: Base-Base interactions energy: -113.451 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.591 local terms energy: -48.509455 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -167.257203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.268678 (E_RNA) where: Base-Base interactions energy: -107.186 where: short stacking energy: -42.850 Base-Backbone interact. energy: -0.338 local terms energy: -59.744490 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -156.479365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.479365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.638108 (E_RNA) where: Base-Base interactions energy: -94.598 where: short stacking energy: -47.852 Base-Backbone interact. energy: -0.578 local terms energy: -61.462237 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -161.738038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.738038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.789785 (E_RNA) where: Base-Base interactions energy: -108.324 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.176 local terms energy: -54.289557 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 1.052 (S_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: 107 Temperature: 0.900000 Total energy: -223.936931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.936931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004334 (E_RNA) where: Base-Base interactions energy: -161.019 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.318 local terms energy: -62.667229 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -213.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.971817 (E_RNA) where: Base-Base interactions energy: -145.685 where: short stacking energy: -51.646 Base-Backbone interact. energy: -0.109 local terms energy: -68.178027 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -199.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.598454 (E_RNA) where: Base-Base interactions energy: -133.591 where: short stacking energy: -51.543 Base-Backbone interact. energy: -0.058 local terms energy: -65.949836 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -185.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743912 (E_RNA) where: Base-Base interactions energy: -122.856 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.826 local terms energy: -62.062107 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -184.064879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.064879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.064988 (E_RNA) where: Base-Base interactions energy: -121.705 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.038 local terms energy: -62.321729 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -17.403 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: 107 Temperature: 1.150000 Total energy: -193.721225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.721225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.820957 (E_RNA) where: Base-Base interactions energy: -132.037 where: short stacking energy: -52.876 Base-Backbone interact. energy: -0.437 local terms energy: -61.347554 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -156.885188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.885188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.908537 (E_RNA) where: Base-Base interactions energy: -103.594 where: short stacking energy: -48.628 Base-Backbone interact. energy: -0.212 local terms energy: -53.102397 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -161.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.175682 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.522 local terms energy: -58.980291 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -160.775581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.775581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.780767 (E_RNA) where: Base-Base interactions energy: -103.954 where: short stacking energy: -43.696 Base-Backbone interact. energy: -0.014 local terms energy: -56.812580 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -131.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.456093 (E_RNA) where: Base-Base interactions energy: -92.963 where: short stacking energy: -31.007 Base-Backbone interact. energy: 1.503 local terms energy: -39.996004 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -9.940 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -216.729310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.729310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.753583 (E_RNA) where: Base-Base interactions energy: -149.544 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.542 local terms energy: -66.667581 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -200.185507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.185507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.278592 (E_RNA) where: Base-Base interactions energy: -134.201 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.138 local terms energy: -65.938813 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -184.889926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.918439 (E_RNA) where: Base-Base interactions energy: -118.316 where: short stacking energy: -59.981 Base-Backbone interact. energy: -0.013 local terms energy: -66.589006 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -198.465062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.465062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.469046 (E_RNA) where: Base-Base interactions energy: -131.458 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.189 local terms energy: -66.822100 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -193.584603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.584603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.106032 (E_RNA) where: Base-Base interactions energy: -125.651 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.102 local terms energy: -68.352758 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -164.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.727119 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.360 local terms energy: -54.538241 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -182.685401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.685401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.695319 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.192 local terms energy: -62.147298 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -160.677567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.677567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.677567 (E_RNA) where: Base-Base interactions energy: -105.111 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.174 local terms energy: -55.392699 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -13.233 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -143.339920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.339920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.507670 (E_RNA) where: Base-Base interactions energy: -99.905 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.500 local terms energy: -43.102567 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -158.700705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.700705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.703637 (E_RNA) where: Base-Base interactions energy: -100.214 where: short stacking energy: -39.280 Base-Backbone interact. energy: 0.726 local terms energy: -59.216350 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -218.036910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.036910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237219 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.617 local terms energy: -67.771759 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -183.717647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.717647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819956 (E_RNA) where: Base-Base interactions energy: -118.516 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.112 local terms energy: -65.192774 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -209.347284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.347284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.488393 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.173 local terms energy: -67.794998 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -204.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.572080 (E_RNA) where: Base-Base interactions energy: -142.233 where: short stacking energy: -54.835 Base-Backbone interact. energy: 0.002 local terms energy: -62.341550 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -197.427707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.427707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.490435 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -57.411 Base-Backbone interact. energy: 0.315 local terms energy: -62.612343 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -171.287334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.287334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.295780 (E_RNA) where: Base-Base interactions energy: -109.315 where: short stacking energy: -55.858 Base-Backbone interact. energy: -0.006 local terms energy: -61.974096 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -178.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.156960 (E_RNA) where: Base-Base interactions energy: -119.944 where: short stacking energy: -48.588 Base-Backbone interact. energy: 0.933 local terms energy: -59.146272 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -9.979 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -153.179352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.179352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.179352 (E_RNA) where: Base-Base interactions energy: -104.486 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.068 local terms energy: -48.625691 where: bonds (distance) C4'-P energy: -7.070 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -157.648759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.648759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.662104 (E_RNA) where: Base-Base interactions energy: -101.209 where: short stacking energy: -51.344 Base-Backbone interact. energy: -0.110 local terms energy: -56.342979 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -149.172710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.172710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.172710 (E_RNA) where: Base-Base interactions energy: -96.318 where: short stacking energy: -42.574 Base-Backbone interact. energy: -0.399 local terms energy: -52.455155 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -12.230 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -213.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497939 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.004 local terms energy: -73.058820 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -220.215074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.303032 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.207 local terms energy: -68.432267 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -200.027549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.042439 (E_RNA) where: Base-Base interactions energy: -130.185 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.335 local terms energy: -69.522830 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -201.525937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.601944 (E_RNA) where: Base-Base interactions energy: -145.208 where: short stacking energy: -58.492 Base-Backbone interact. energy: 0.172 local terms energy: -56.565678 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -8.385 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -192.042425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.069846 (E_RNA) where: Base-Base interactions energy: -129.741 where: short stacking energy: -48.337 Base-Backbone interact. energy: -0.265 local terms energy: -62.064337 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -161.916083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.916083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.938138 (E_RNA) where: Base-Base interactions energy: -96.088 where: short stacking energy: -49.746 Base-Backbone interact. energy: -0.705 local terms energy: -65.144867 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -175.922517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.922517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.973039 (E_RNA) where: Base-Base interactions energy: -113.670 where: short stacking energy: -49.890 Base-Backbone interact. energy: -0.258 local terms energy: -62.044944 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -149.727393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.727393 (E_RNA) where: Base-Base interactions energy: -97.417 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.275 local terms energy: -52.035324 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -11.599 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -166.910620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.910620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.927078 (E_RNA) where: Base-Base interactions energy: -97.298 where: short stacking energy: -45.356 Base-Backbone interact. energy: -0.582 local terms energy: -69.046972 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -152.658900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.658900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.665753 (E_RNA) where: Base-Base interactions energy: -99.441 where: short stacking energy: -50.644 Base-Backbone interact. energy: -0.029 local terms energy: -53.195556 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -207.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308997 (E_RNA) where: Base-Base interactions energy: -131.882 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.108 local terms energy: -75.319082 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -210.641753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.641753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.863598 (E_RNA) where: Base-Base interactions energy: -140.631 where: short stacking energy: -49.783 Base-Backbone interact. energy: -0.192 local terms energy: -70.040928 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -198.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.484962 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -52.050 Base-Backbone interact. energy: 0.249 local terms energy: -65.299279 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -203.161495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.161495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.161495 (E_RNA) where: Base-Base interactions energy: -142.457 where: short stacking energy: -59.561 Base-Backbone interact. energy: 0.844 local terms energy: -61.547816 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -10.285 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -192.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.745113 (E_RNA) where: Base-Base interactions energy: -124.249 where: short stacking energy: -49.867 Base-Backbone interact. energy: -1.393 local terms energy: -67.103279 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -176.872795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.872795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.015674 (E_RNA) where: Base-Base interactions energy: -114.984 where: short stacking energy: -45.681 Base-Backbone interact. energy: -0.635 local terms energy: -61.396479 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -165.567217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.567217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.995254 (E_RNA) where: Base-Base interactions energy: -104.582 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.051 local terms energy: -61.362663 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -171.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.447659 (E_RNA) where: Base-Base interactions energy: -122.519 where: short stacking energy: -49.234 Base-Backbone interact. energy: -0.038 local terms energy: -48.891122 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -144.047116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.047116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.077424 (E_RNA) where: Base-Base interactions energy: -87.268 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.172 local terms energy: -56.637272 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -139.544538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.544538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728975 (E_RNA) where: Base-Base interactions energy: -92.846 where: short stacking energy: -34.199 Base-Backbone interact. energy: -0.336 local terms energy: -46.547092 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -6.014 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -210.428231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.428231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.489991 (E_RNA) where: Base-Base interactions energy: -138.053 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.031 local terms energy: -72.405593 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -200.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.406104 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.314 local terms energy: -58.335951 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -215.268834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.268834 (E_RNA) where: Base-Base interactions energy: -144.757 where: short stacking energy: -57.242 Base-Backbone interact. energy: -0.059 local terms energy: -70.452705 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -16.305 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: 112 Temperature: 1.050000 Total energy: -194.240667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.335125 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.330 local terms energy: -65.327217 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -174.642227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.642227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.642227 (E_RNA) where: Base-Base interactions energy: -114.739 where: short stacking energy: -47.517 Base-Backbone interact. energy: -0.104 local terms energy: -59.798967 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -9.872 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: 112 Temperature: 1.150000 Total energy: -191.290421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.290421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373030 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.125 local terms energy: -66.964594 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -171.003602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.003602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.018792 (E_RNA) where: Base-Base interactions energy: -111.684 where: short stacking energy: -49.095 Base-Backbone interact. energy: 0.122 local terms energy: -59.456851 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -160.045454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.045454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.347287 (E_RNA) where: Base-Base interactions energy: -105.255 where: short stacking energy: -43.537 Base-Backbone interact. energy: 2.452 local terms energy: -57.544689 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -7.880 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -141.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.003294 (E_RNA) where: Base-Base interactions energy: -88.828 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.217 local terms energy: -52.957611 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -150.199288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.199288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.208802 (E_RNA) where: Base-Base interactions energy: -90.491 where: short stacking energy: -43.276 Base-Backbone interact. energy: -0.168 local terms energy: -59.549836 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -202.994313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994313 (E_RNA) where: Base-Base interactions energy: -135.544 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.292 local terms energy: -67.157929 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -14.782 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: 113 Temperature: 0.950000 Total energy: -219.162991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.162991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.162991 (E_RNA) where: Base-Base interactions energy: -154.400 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.770 local terms energy: -63.992541 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -205.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.644090 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.071 local terms energy: -62.443648 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -204.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.008431 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.231 local terms energy: -63.104866 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -178.482562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.482562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.728245 (E_RNA) where: Base-Base interactions energy: -129.109 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.498 local terms energy: -49.120634 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -176.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.676688 (E_RNA) where: Base-Base interactions energy: -115.647 where: short stacking energy: -51.655 Base-Backbone interact. energy: -0.179 local terms energy: -60.850575 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -9.349 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: 113 Temperature: 1.200000 Total energy: -174.300860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.313528 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.061 local terms energy: -59.620263 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -164.872774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.872774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.239487 (E_RNA) where: Base-Base interactions energy: -113.580 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.012 local terms energy: -51.647122 where: bonds (distance) C4'-P energy: -6.399 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -154.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.980332 (E_RNA) where: Base-Base interactions energy: -99.083 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.184 local terms energy: -55.713617 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -140.686264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.686264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.944178 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -40.043 Base-Backbone interact. energy: -0.379 local terms energy: -39.592564 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -2.101 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -202.067278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.067278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.067278 (E_RNA) where: Base-Base interactions energy: -131.929 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.094 local terms energy: -70.044175 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -16.748 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: 114 Temperature: 0.950000 Total energy: -212.050855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.050855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.101385 (E_RNA) where: Base-Base interactions energy: -145.371 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.586 local terms energy: -66.144862 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -212.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392268 (E_RNA) where: Base-Base interactions energy: -139.185 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.227 local terms energy: -72.980730 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -193.613333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.613333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.613333 (E_RNA) where: Base-Base interactions energy: -133.880 where: short stacking energy: -50.078 Base-Backbone interact. energy: -0.072 local terms energy: -59.661501 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -185.429779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.429779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.429779 (E_RNA) where: Base-Base interactions energy: -121.031 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.001 local terms energy: -64.398064 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -178.865687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.865687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.052591 (E_RNA) where: Base-Base interactions energy: -125.906 where: short stacking energy: -50.914 Base-Backbone interact. energy: -0.224 local terms energy: -52.922914 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -171.981964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.981964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.093196 (E_RNA) where: Base-Base interactions energy: -114.528 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.757 local terms energy: -56.808379 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -156.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.523442 (E_RNA) where: Base-Base interactions energy: -99.932 where: short stacking energy: -38.719 Base-Backbone interact. energy: 0.193 local terms energy: -56.784463 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -156.943780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.943780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.946317 (E_RNA) where: Base-Base interactions energy: -105.912 where: short stacking energy: -39.275 Base-Backbone interact. energy: -0.064 local terms energy: -50.970135 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -133.333496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.333496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.333496 (E_RNA) where: Base-Base interactions energy: -82.031 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.013 local terms energy: -51.289026 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -6.651 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -208.384035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.384035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.384035 (E_RNA) where: Base-Base interactions energy: -137.671 where: short stacking energy: -62.670 Base-Backbone interact. energy: 0.305 local terms energy: -71.018605 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -18.429 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -209.697140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.697140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114871 (E_RNA) where: Base-Base interactions energy: -139.269 where: short stacking energy: -62.243 Base-Backbone interact. energy: -0.144 local terms energy: -70.701526 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -200.942986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.942986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.063333 (E_RNA) where: Base-Base interactions energy: -140.801 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.050 local terms energy: -60.212756 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -182.399769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.399769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.447011 (E_RNA) where: Base-Base interactions energy: -123.301 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.179 local terms energy: -58.967147 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -183.111846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.111846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.111846 (E_RNA) where: Base-Base interactions energy: -116.227 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.262 local terms energy: -66.623595 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -15.095 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -175.386011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.386011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.410806 (E_RNA) where: Base-Base interactions energy: -114.202 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.205 local terms energy: -61.003908 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -182.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.707602 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.064 local terms energy: -57.494322 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -164.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.210592 (E_RNA) where: Base-Base interactions energy: -113.322 where: short stacking energy: -47.294 Base-Backbone interact. energy: 0.650 local terms energy: -51.538489 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -145.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.791724 (E_RNA) where: Base-Base interactions energy: -90.258 where: short stacking energy: -41.237 Base-Backbone interact. energy: -0.161 local terms energy: -55.372431 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -129.060573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.060573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.196079 (E_RNA) where: Base-Base interactions energy: -82.103 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.125 local terms energy: -46.967675 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -8.930 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -211.273452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.273452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.433322 (E_RNA) where: Base-Base interactions energy: -141.097 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.197 local terms energy: -70.139600 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -213.406781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.406781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.435751 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.076 local terms energy: -73.271775 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -201.541820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.541820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.541820 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -50.743 Base-Backbone interact. energy: -0.115 local terms energy: -66.209880 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -184.466531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.466531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.466531 (E_RNA) where: Base-Base interactions energy: -115.618 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.021 local terms energy: -68.827558 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -17.682 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -186.668471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.668471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.668471 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -51.385 Base-Backbone interact. energy: -0.132 local terms energy: -59.188961 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -10.224 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -170.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.374802 (E_RNA) where: Base-Base interactions energy: -109.699 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.099 local terms energy: -60.576405 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -164.655544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.655544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788680 (E_RNA) where: Base-Base interactions energy: -104.195 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.103 local terms energy: -60.490448 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -156.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.318397 (E_RNA) where: Base-Base interactions energy: -103.467 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.054 local terms energy: -52.797396 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -151.995475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.025901 (E_RNA) where: Base-Base interactions energy: -94.154 where: short stacking energy: -40.870 Base-Backbone interact. energy: -0.405 local terms energy: -57.466145 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -154.810372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.810372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.824877 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.002 local terms energy: -56.359880 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -216.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397642 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -61.666 Base-Backbone interact. energy: -0.050 local terms energy: -73.056690 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -14.439 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: 117 Temperature: 0.950000 Total energy: -196.001924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.001924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.177604 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.182 local terms energy: -64.087654 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -201.702215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.702215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.702215 (E_RNA) where: Base-Base interactions energy: -138.586 where: short stacking energy: -53.301 Base-Backbone interact. energy: -0.147 local terms energy: -62.969242 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -11.405 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: 117 Temperature: 1.050000 Total energy: -196.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.181287 (E_RNA) where: Base-Base interactions energy: -127.173 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.100 local terms energy: -68.907918 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -187.080858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.080858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.080858 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -47.087 Base-Backbone interact. energy: -0.117 local terms energy: -54.627319 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -10.116 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: 117 Temperature: 1.150000 Total energy: -174.215614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.215614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.324614 (E_RNA) where: Base-Base interactions energy: -111.009 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.059 local terms energy: -63.256514 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -171.479246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.479246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.605451 (E_RNA) where: Base-Base interactions energy: -120.282 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.116 local terms energy: -51.208072 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -133.983311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.983311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.992060 (E_RNA) where: Base-Base interactions energy: -81.702 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.259 local terms energy: -52.031014 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -152.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.395603 (E_RNA) where: Base-Base interactions energy: -102.211 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.283 local terms energy: -49.901477 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -147.733708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.733708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.733708 (E_RNA) where: Base-Base interactions energy: -94.101 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.171 local terms energy: -53.462519 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -222.772805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.826396 (E_RNA) where: Base-Base interactions energy: -149.209 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.787 local terms energy: -72.829903 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -198.728817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.814266 (E_RNA) where: Base-Base interactions energy: -135.737 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.130 local terms energy: -62.946754 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -200.221785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.221785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.235605 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.002 local terms energy: -63.688443 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -181.073290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.073290 (E_RNA) where: Base-Base interactions energy: -110.548 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.172 local terms energy: -70.353520 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -13.669 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -185.845200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.852012 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.354 local terms energy: -57.921976 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -175.690804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.690804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.694053 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.006 local terms energy: -54.093016 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -191.006229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.006229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.006229 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.531 local terms energy: -66.685913 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -15.230 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -150.741033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.741033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.772331 (E_RNA) where: Base-Base interactions energy: -101.007 where: short stacking energy: -39.132 Base-Backbone interact. energy: 0.358 local terms energy: -50.122707 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -148.985492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985492 (E_RNA) where: Base-Base interactions energy: -97.791 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.018 local terms energy: -51.176244 where: bonds (distance) C4'-P energy: -8.370 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -140.837053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.837053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.837053 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.489 local terms energy: -51.536155 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -221.798486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.798486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891744 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.245 local terms energy: -68.943982 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -205.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.423935 (E_RNA) where: Base-Base interactions energy: -141.243 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.167 local terms energy: -64.014220 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -194.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.929654 (E_RNA) where: Base-Base interactions energy: -129.884 where: short stacking energy: -52.146 Base-Backbone interact. energy: -0.174 local terms energy: -64.871864 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -185.737993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.737993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.742711 (E_RNA) where: Base-Base interactions energy: -126.500 where: short stacking energy: -60.490 Base-Backbone interact. energy: -0.597 local terms energy: -58.645579 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -8.986 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -186.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.327265 (E_RNA) where: Base-Base interactions energy: -127.639 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.212 local terms energy: -58.476533 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -7.264 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -171.136883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.136883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.136883 (E_RNA) where: Base-Base interactions energy: -119.256 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.063 local terms energy: -51.817293 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.795 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -15.068 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: 119 Temperature: 1.200000 Total energy: -179.370479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.549991 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.114 local terms energy: -60.731769 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -146.807435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.807435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.847469 (E_RNA) where: Base-Base interactions energy: -87.600 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.116 local terms energy: -59.131145 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -143.536200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.536200 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.102 local terms energy: -53.909069 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -141.259463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.259463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.366322 (E_RNA) where: Base-Base interactions energy: -95.455 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.311 local terms energy: -45.600546 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -217.451644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.451644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.557834 (E_RNA) where: Base-Base interactions energy: -149.104 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.146 local terms energy: -68.308095 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -204.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431414 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.041 local terms energy: -66.942440 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -196.425741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.523683 (E_RNA) where: Base-Base interactions energy: -127.228 where: short stacking energy: -52.551 Base-Backbone interact. energy: -0.661 local terms energy: -68.634776 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -177.306582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.306582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306589 (E_RNA) where: Base-Base interactions energy: -118.922 where: short stacking energy: -55.076 Base-Backbone interact. energy: 1.033 local terms energy: -59.417619 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -10.670 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -171.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.977301 (E_RNA) where: Base-Base interactions energy: -109.291 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.004 local terms energy: -62.682343 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -173.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.108578 (E_RNA) where: Base-Base interactions energy: -116.681 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.420 local terms energy: -56.007802 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -154.690678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.690678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.690678 (E_RNA) where: Base-Base interactions energy: -90.475 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.001 local terms energy: -64.215335 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -13.931 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: 120 Temperature: 1.250000 Total energy: -169.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587852 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.126 local terms energy: -55.438994 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -149.103508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.103508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.257161 (E_RNA) where: Base-Base interactions energy: -91.075 where: short stacking energy: -40.236 Base-Backbone interact. energy: 0.486 local terms energy: -58.668984 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -144.877716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.877716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.096435 (E_RNA) where: Base-Base interactions energy: -95.424 where: short stacking energy: -39.625 Base-Backbone interact. energy: -0.065 local terms energy: -49.607046 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -5.736 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -217.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.160083 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.047 local terms energy: -60.541016 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -197.567744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.567744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.567744 (E_RNA) where: Base-Base interactions energy: -128.492 where: short stacking energy: -52.801 Base-Backbone interact. energy: 0.242 local terms energy: -69.317618 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -12.369 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: 121 Temperature: 1.000000 Total energy: -201.578916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.578916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.622481 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.033 local terms energy: -64.681697 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -187.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.182438 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.829 local terms energy: -59.069147 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -180.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.007739 (E_RNA) where: Base-Base interactions energy: -114.302 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.960 local terms energy: -64.745544 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -164.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.144757 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.205 local terms energy: -60.997341 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -172.400554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.400554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.462759 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.240 local terms energy: -59.642063 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -147.781989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.781989 (E_RNA) where: Base-Base interactions energy: -93.508 where: short stacking energy: -40.219 Base-Backbone interact. energy: -0.075 local terms energy: -54.199327 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -8.781 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -144.520789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.520789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.698959 (E_RNA) where: Base-Base interactions energy: -89.918 where: short stacking energy: -33.890 Base-Backbone interact. energy: 0.435 local terms energy: -55.215754 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.828792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.828792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891588 (E_RNA) where: Base-Base interactions energy: -77.656 where: short stacking energy: -42.083 Base-Backbone interact. energy: 1.100 local terms energy: -50.335384 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -202.812213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.812213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901315 (E_RNA) where: Base-Base interactions energy: -137.851 where: short stacking energy: -57.097 Base-Backbone interact. energy: 1.628 local terms energy: -66.678534 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -220.737574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.861361 (E_RNA) where: Base-Base interactions energy: -149.860 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.299 local terms energy: -70.701884 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -197.718363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.718363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.726389 (E_RNA) where: Base-Base interactions energy: -134.042 where: short stacking energy: -55.092 Base-Backbone interact. energy: 0.176 local terms energy: -63.859623 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -186.258126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.305558 (E_RNA) where: Base-Base interactions energy: -124.129 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.158 local terms energy: -62.018551 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -187.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.638075 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -51.908 Base-Backbone interact. energy: -0.101 local terms energy: -61.313174 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -184.167284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.167284 (E_RNA) where: Base-Base interactions energy: -117.146 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.043 local terms energy: -66.978172 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -184.796327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.796327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.796327 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.659 local terms energy: -65.645848 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -158.107147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.107147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.230877 (E_RNA) where: Base-Base interactions energy: -106.613 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.345 local terms energy: -51.273414 where: bonds (distance) C4'-P energy: -4.963 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -134.039017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.039017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.074997 (E_RNA) where: Base-Base interactions energy: -84.184 where: short stacking energy: -36.435 Base-Backbone interact. energy: 0.265 local terms energy: -50.155517 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -8.512 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -130.993088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.993088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.087486 (E_RNA) where: Base-Base interactions energy: -77.103 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.009 local terms energy: -53.975284 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -207.467401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.467401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.475552 (E_RNA) where: Base-Base interactions energy: -145.608 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.025 local terms energy: -61.842325 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -211.861997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.925591 (E_RNA) where: Base-Base interactions energy: -146.406 where: short stacking energy: -56.672 Base-Backbone interact. energy: -0.150 local terms energy: -65.369499 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -215.877728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.877728 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.061 local terms energy: -67.767359 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -14.096 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: 123 Temperature: 1.050000 Total energy: -193.237709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.237709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.775715 (E_RNA) where: Base-Base interactions energy: -120.266 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.053 local terms energy: -73.456440 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -173.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037868 (E_RNA) where: Base-Base interactions energy: -102.905 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.088 local terms energy: -71.044969 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -177.578809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.578809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.691799 (E_RNA) where: Base-Base interactions energy: -115.735 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.512 local terms energy: -61.445288 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -169.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.141255 (E_RNA) where: Base-Base interactions energy: -118.467 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.006 local terms energy: -51.668662 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -170.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.990177 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.406 local terms energy: -53.690868 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -167.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.710788 (E_RNA) where: Base-Base interactions energy: -112.671 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.130 local terms energy: -54.909944 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -142.753060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.753060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.907317 (E_RNA) where: Base-Base interactions energy: -88.055 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.131 local terms energy: -54.721264 where: bonds (distance) C4'-P energy: -7.360 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -192.794216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842828 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -51.616 Base-Backbone interact. energy: 0.343 local terms energy: -62.193797 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -188.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.854123 (E_RNA) where: Base-Base interactions energy: -127.355 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.065 local terms energy: -61.434343 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -198.007876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.007876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.011120 (E_RNA) where: Base-Base interactions energy: -127.403 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.037 local terms energy: -70.571101 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -212.604642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.618091 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.097 local terms energy: -71.018468 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -181.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.766936 (E_RNA) where: Base-Base interactions energy: -119.881 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.175 local terms energy: -61.710894 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -14.017 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -167.979844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.979844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.089494 (E_RNA) where: Base-Base interactions energy: -109.405 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.070 local terms energy: -58.614750 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -175.280637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.280637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.280637 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -53.600 Base-Backbone interact. energy: 0.007 local terms energy: -59.769551 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -154.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.816043 (E_RNA) where: Base-Base interactions energy: -99.265 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.091 local terms energy: -55.460625 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -153.906681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.906681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.906681 (E_RNA) where: Base-Base interactions energy: -97.648 where: short stacking energy: -40.322 Base-Backbone interact. energy: -0.174 local terms energy: -56.084283 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -154.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.341913 (E_RNA) where: Base-Base interactions energy: -93.010 where: short stacking energy: -38.295 Base-Backbone interact. energy: 0.624 local terms energy: -61.955792 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -207.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141715 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.132 local terms energy: -65.774971 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -188.569844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.569844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584371 (E_RNA) where: Base-Base interactions energy: -116.586 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.023 local terms energy: -71.975294 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -189.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.216268 (E_RNA) where: Base-Base interactions energy: -125.863 where: short stacking energy: -56.557 Base-Backbone interact. energy: 0.754 local terms energy: -64.107956 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -198.074951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.074951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086111 (E_RNA) where: Base-Base interactions energy: -131.182 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.019 local terms energy: -66.885751 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -177.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.468257 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.171 local terms energy: -62.743654 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -190.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.416091 (E_RNA) where: Base-Base interactions energy: -123.452 where: short stacking energy: -52.146 Base-Backbone interact. energy: -0.004 local terms energy: -66.959777 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -10.420 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -167.427362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.427362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.529302 (E_RNA) where: Base-Base interactions energy: -115.013 where: short stacking energy: -50.709 Base-Backbone interact. energy: -0.356 local terms energy: -52.160366 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: 0.140 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -151.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.643131 (E_RNA) where: Base-Base interactions energy: -98.433 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.009 local terms energy: -53.200463 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -151.159961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.159961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.172173 (E_RNA) where: Base-Base interactions energy: -105.311 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.192 local terms energy: -45.669513 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: 1.278 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -139.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.188509 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.069 local terms energy: -39.760164 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -9.283 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -213.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.969307 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.008 local terms energy: -69.845849 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -194.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.606378 (E_RNA) where: Base-Base interactions energy: -127.748 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.283 local terms energy: -66.575623 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -210.171143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.171143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.394296 (E_RNA) where: Base-Base interactions energy: -135.271 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.004 local terms energy: -75.119630 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -185.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.198133 (E_RNA) where: Base-Base interactions energy: -125.746 where: short stacking energy: -53.867 Base-Backbone interact. energy: -0.839 local terms energy: -58.612789 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -153.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.269565 (E_RNA) where: Base-Base interactions energy: -104.236 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.137 local terms energy: -48.896306 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -5.662 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -9.012 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: 126 Temperature: 1.150000 Total energy: -177.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.523808 (E_RNA) where: Base-Base interactions energy: -120.257 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.183 local terms energy: -57.083810 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -195.890613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.890613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.458826 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.019 local terms energy: -62.726682 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -168.582590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.582590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.659803 (E_RNA) where: Base-Base interactions energy: -110.115 where: short stacking energy: -48.050 Base-Backbone interact. energy: -0.280 local terms energy: -58.265174 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -162.878424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.878424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.154531 (E_RNA) where: Base-Base interactions energy: -110.241 where: short stacking energy: -41.743 Base-Backbone interact. energy: -0.302 local terms energy: -52.611770 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -132.714926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.728653 (E_RNA) where: Base-Base interactions energy: -90.148 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.197 local terms energy: -42.383686 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -219.094118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.094118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.131668 (E_RNA) where: Base-Base interactions energy: -144.412 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.003 local terms energy: -74.716548 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -197.571633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.571633 (E_RNA) where: Base-Base interactions energy: -137.092 where: short stacking energy: -57.353 Base-Backbone interact. energy: -0.002 local terms energy: -60.477572 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -187.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.503358 (E_RNA) where: Base-Base interactions energy: -127.758 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.052 local terms energy: -59.693498 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -179.630630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.630630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.690509 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -52.180 Base-Backbone interact. energy: -0.212 local terms energy: -60.718769 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -155.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.132421 (E_RNA) where: Base-Base interactions energy: -97.751 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.161 local terms energy: -57.219951 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -10.074 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -169.821041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.821041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.128502 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.150 local terms energy: -61.275150 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -169.376241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.376241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.233786 (E_RNA) where: Base-Base interactions energy: -111.317 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.021 local terms energy: -58.895696 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -149.341090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.341090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.504609 (E_RNA) where: Base-Base interactions energy: -100.213 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.421 local terms energy: -48.870160 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -163.450865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.450865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.498884 (E_RNA) where: Base-Base interactions energy: -110.618 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.147 local terms energy: -52.734027 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -141.025315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.025315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.064592 (E_RNA) where: Base-Base interactions energy: -87.844 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.097 local terms energy: -53.124003 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -5.922 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -213.544078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.544078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.544078 (E_RNA) where: Base-Base interactions energy: -142.293 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.012 local terms energy: -71.239211 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -17.557 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -201.978011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.978011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056355 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.216 local terms energy: -61.382237 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -194.730748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.730748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730748 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.127 local terms energy: -64.220745 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -15.150 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: 128 Temperature: 1.050000 Total energy: -177.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.644142 (E_RNA) where: Base-Base interactions energy: -111.057 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.032 local terms energy: -66.555319 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -168.932486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.932486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.932486 (E_RNA) where: Base-Base interactions energy: -106.502 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.003 local terms energy: -62.427914 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -166.211007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.211007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.211007 (E_RNA) where: Base-Base interactions energy: -110.721 where: short stacking energy: -49.080 Base-Backbone interact. energy: 0.024 local terms energy: -55.513200 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -170.126089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.126089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.323205 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -49.116 Base-Backbone interact. energy: -0.022 local terms energy: -61.944475 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -149.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.531396 (E_RNA) where: Base-Base interactions energy: -100.970 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.096 local terms energy: -48.465511 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -155.535971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.535971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.730652 (E_RNA) where: Base-Base interactions energy: -96.447 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.984 local terms energy: -58.298839 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -140.883396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.883396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.951890 (E_RNA) where: Base-Base interactions energy: -95.069 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.171 local terms energy: -45.711772 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -209.639921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.639921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.639921 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -59.445 Base-Backbone interact. energy: -0.853 local terms energy: -66.515930 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -16.728 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -203.375728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.375728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.420172 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.787 local terms energy: -71.515613 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -198.468176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.468176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491827 (E_RNA) where: Base-Base interactions energy: -126.903 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.001 local terms energy: -71.588459 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -197.921157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.557703 (E_RNA) where: Base-Base interactions energy: -133.551 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.002 local terms energy: -65.004276 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -167.463432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.463432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.465662 (E_RNA) where: Base-Base interactions energy: -105.907 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.095 local terms energy: -61.463648 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -168.770901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.770901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.129539 (E_RNA) where: Base-Base interactions energy: -111.300 where: short stacking energy: -50.115 Base-Backbone interact. energy: 0.342 local terms energy: -58.171425 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -146.382945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.382945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.572343 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -40.946 Base-Backbone interact. energy: 0.309 local terms energy: -53.593036 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -148.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784094 (E_RNA) where: Base-Base interactions energy: -114.390 where: short stacking energy: -38.453 Base-Backbone interact. energy: 0.151 local terms energy: -34.545261 where: bonds (distance) C4'-P energy: -3.058 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -2.572 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -136.304751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.304751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.304751 (E_RNA) where: Base-Base interactions energy: -80.860 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.076 local terms energy: -55.369329 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -3.302 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: 129 Temperature: 1.350000 Total energy: -160.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.009109 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.223 local terms energy: -60.378335 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -210.716359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.768808 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.122 local terms energy: -73.349183 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -201.002791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.002791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.026088 (E_RNA) where: Base-Base interactions energy: -138.356 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.002 local terms energy: -62.667758 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -207.050056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.077859 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.300 local terms energy: -65.639833 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -191.618057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.618057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.618057 (E_RNA) where: Base-Base interactions energy: -122.113 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.101 local terms energy: -69.404759 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -17.633 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: 130 Temperature: 1.100000 Total energy: -180.736805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.155213 (E_RNA) where: Base-Base interactions energy: -119.950 where: short stacking energy: -55.539 Base-Backbone interact. energy: -0.318 local terms energy: -60.887551 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -182.268117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.268117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.282539 (E_RNA) where: Base-Base interactions energy: -116.021 where: short stacking energy: -53.017 Base-Backbone interact. energy: 0.502 local terms energy: -66.763340 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -152.180713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.180713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264533 (E_RNA) where: Base-Base interactions energy: -96.473 where: short stacking energy: -43.766 Base-Backbone interact. energy: -1.053 local terms energy: -54.738463 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -166.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751010 (E_RNA) where: Base-Base interactions energy: -115.984 where: short stacking energy: -43.569 Base-Backbone interact. energy: 1.025 local terms energy: -51.792001 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -131.979916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.979916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.038818 (E_RNA) where: Base-Base interactions energy: -86.039 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.285 local terms energy: -45.714844 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -147.339316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.339316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.421232 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.253 local terms energy: -52.107580 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -211.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088225 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.004 local terms energy: -70.836710 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -222.599156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.599156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609332 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.801 local terms energy: -68.165427 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -197.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426707 (E_RNA) where: Base-Base interactions energy: -131.437 where: short stacking energy: -61.008 Base-Backbone interact. energy: 0.303 local terms energy: -66.293195 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -17.065 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: 131 Temperature: 1.050000 Total energy: -188.453924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.483853 (E_RNA) where: Base-Base interactions energy: -120.632 where: short stacking energy: -58.972 Base-Backbone interact. energy: -0.052 local terms energy: -67.799193 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -186.092766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.092766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276234 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.101 local terms energy: -65.973565 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -184.481594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.481594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.488802 (E_RNA) where: Base-Base interactions energy: -128.145 where: short stacking energy: -54.865 Base-Backbone interact. energy: 0.014 local terms energy: -56.357596 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -9.155 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -178.275853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.568957 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.074 local terms energy: -60.576559 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -141.739666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.739666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.739666 (E_RNA) where: Base-Base interactions energy: -90.235 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.457 local terms energy: -51.048118 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -4.490 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -162.532907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.532907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607589 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.138 local terms energy: -59.797896 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -146.265567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.265567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.265567 (E_RNA) where: Base-Base interactions energy: -89.693 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.154 local terms energy: -56.419019 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -8.944 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -12.206 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -209.445008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.445008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.452451 (E_RNA) where: Base-Base interactions energy: -141.857 where: short stacking energy: -59.862 Base-Backbone interact. energy: 0.228 local terms energy: -67.823288 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -203.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.684484 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.014 local terms energy: -64.611497 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -15.272 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: 132 Temperature: 1.000000 Total energy: -188.315663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.315663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333431 (E_RNA) where: Base-Base interactions energy: -123.827 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.250 local terms energy: -64.256431 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -189.441561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441648 (E_RNA) where: Base-Base interactions energy: -130.942 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.102 local terms energy: -58.398077 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -13.242 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: 132 Temperature: 1.100000 Total energy: -195.900615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.900615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.210573 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.618 local terms energy: -59.673417 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -176.173387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.173387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.211130 (E_RNA) where: Base-Base interactions energy: -114.029 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.101 local terms energy: -62.081350 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -176.553315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.816198 (E_RNA) where: Base-Base interactions energy: -120.840 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.299 local terms energy: -55.677279 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -8.704 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -157.295523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.295523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.332203 (E_RNA) where: Base-Base interactions energy: -107.163 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.099 local terms energy: -50.070342 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -161.681916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.847369 (E_RNA) where: Base-Base interactions energy: -108.612 where: short stacking energy: -46.309 Base-Backbone interact. energy: 0.244 local terms energy: -53.479219 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -137.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.825595 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.005 local terms energy: -53.581898 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -215.737811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.737811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.755826 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.193 local terms energy: -66.831018 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -216.904161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904161 (E_RNA) where: Base-Base interactions energy: -144.049 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.442 local terms energy: -72.412338 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -15.953 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: 133 Temperature: 1.000000 Total energy: -205.607724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.610379 (E_RNA) where: Base-Base interactions energy: -139.332 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.004 local terms energy: -66.274362 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -181.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507790 (E_RNA) where: Base-Base interactions energy: -120.950 where: short stacking energy: -49.340 Base-Backbone interact. energy: 2.019 local terms energy: -62.576497 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -188.983999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.983999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.138542 (E_RNA) where: Base-Base interactions energy: -121.949 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.386 local terms energy: -66.804124 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -186.816377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.816377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.816377 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.086 local terms energy: -64.090968 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -175.495626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.495626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.507626 (E_RNA) where: Base-Base interactions energy: -117.874 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.049 local terms energy: -57.584725 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -161.008852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.008852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.081192 (E_RNA) where: Base-Base interactions energy: -110.823 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.138 local terms energy: -50.120634 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -6.295 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -149.298298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.337986 (E_RNA) where: Base-Base interactions energy: -89.853 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.272 local terms energy: -59.212976 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -147.162807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.162807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.422507 (E_RNA) where: Base-Base interactions energy: -87.613 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.188 local terms energy: -59.621494 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -222.396889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441512 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -63.292 Base-Backbone interact. energy: -0.297 local terms energy: -70.958583 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -210.834483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.834483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.834483 (E_RNA) where: Base-Base interactions energy: -148.230 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.131 local terms energy: -62.473139 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -15.343 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: 134 Temperature: 1.000000 Total energy: -207.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.194021 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.575 local terms energy: -71.724662 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -192.104026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.104026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282570 (E_RNA) where: Base-Base interactions energy: -123.420 where: short stacking energy: -49.126 Base-Backbone interact. energy: 0.556 local terms energy: -69.418484 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -194.840616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.840616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.886202 (E_RNA) where: Base-Base interactions energy: -135.259 where: short stacking energy: -51.596 Base-Backbone interact. energy: -0.278 local terms energy: -59.350092 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -177.549244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.549244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.602961 (E_RNA) where: Base-Base interactions energy: -117.398 where: short stacking energy: -46.894 Base-Backbone interact. energy: -0.136 local terms energy: -60.068651 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -161.365419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.412347 (E_RNA) where: Base-Base interactions energy: -110.696 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.024 local terms energy: -50.692459 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -160.114382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.114382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.114382 (E_RNA) where: Base-Base interactions energy: -107.987 where: short stacking energy: -44.330 Base-Backbone interact. energy: 0.119 local terms energy: -52.247165 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -135.946823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.946823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.071123 (E_RNA) where: Base-Base interactions energy: -80.266 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.118 local terms energy: -55.686575 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -141.947491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.947491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.947491 (E_RNA) where: Base-Base interactions energy: -92.513 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.262 local terms energy: -49.172611 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -5.161 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -216.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.852659 (E_RNA) where: Base-Base interactions energy: -150.770 where: short stacking energy: -61.830 Base-Backbone interact. energy: -0.122 local terms energy: -65.960523 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -20.001 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -219.915756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.915756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.238902 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.449 local terms energy: -71.282252 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -197.737161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.737161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948230 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.635 local terms energy: -64.400437 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -204.730500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.735231 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -56.048 Base-Backbone interact. energy: -0.470 local terms energy: -68.431450 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -185.649688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.649688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.854806 (E_RNA) where: Base-Base interactions energy: -123.936 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.056 local terms energy: -61.862004 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -179.269229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.269229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388234 (E_RNA) where: Base-Base interactions energy: -125.916 where: short stacking energy: -48.071 Base-Backbone interact. energy: -0.166 local terms energy: -53.305429 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -192.604459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.604459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.604459 (E_RNA) where: Base-Base interactions energy: -131.645 where: short stacking energy: -55.686 Base-Backbone interact. energy: -0.011 local terms energy: -60.948422 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -141.308473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.380779 (E_RNA) where: Base-Base interactions energy: -88.895 where: short stacking energy: -34.521 Base-Backbone interact. energy: -0.255 local terms energy: -52.230541 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -150.118252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.118252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.303945 (E_RNA) where: Base-Base interactions energy: -97.396 where: short stacking energy: -36.643 Base-Backbone interact. energy: -0.187 local terms energy: -52.721495 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -142.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.064232 (E_RNA) where: Base-Base interactions energy: -87.759 where: short stacking energy: -45.925 Base-Backbone interact. energy: 0.537 local terms energy: -55.842386 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -225.938570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938570 (E_RNA) where: Base-Base interactions energy: -156.880 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.759 local terms energy: -68.300103 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -213.847191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.847191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075768 (E_RNA) where: Base-Base interactions energy: -151.074 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.862 local terms energy: -62.139680 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -205.309714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.309714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.309714 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -50.440 Base-Backbone interact. energy: -0.743 local terms energy: -68.672652 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -14.805 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: 136 Temperature: 1.050000 Total energy: -204.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.905533 (E_RNA) where: Base-Base interactions energy: -139.346 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.042 local terms energy: -65.517905 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -178.429461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.429461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.591156 (E_RNA) where: Base-Base interactions energy: -119.576 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.422 local terms energy: -58.592445 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -173.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.049625 (E_RNA) where: Base-Base interactions energy: -110.188 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.085 local terms energy: -62.776802 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -176.675680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.675680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.698571 (E_RNA) where: Base-Base interactions energy: -121.974 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.104 local terms energy: -54.620238 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -0.334 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -167.199741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.199741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.199741 (E_RNA) where: Base-Base interactions energy: -107.654 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.239 local terms energy: -59.306739 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -9.123 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: 136 Temperature: 1.300000 Total energy: -161.524246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.524246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.597026 (E_RNA) where: Base-Base interactions energy: -101.148 where: short stacking energy: -52.014 Base-Backbone interact. energy: 2.961 local terms energy: -63.410147 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -134.655077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.655077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.943788 (E_RNA) where: Base-Base interactions energy: -99.881 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.106 local terms energy: -34.957132 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: 1.088 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -229.070122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.078145 (E_RNA) where: Base-Base interactions energy: -156.101 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.972 local terms energy: -72.005479 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -197.130483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.130483 (E_RNA) where: Base-Base interactions energy: -130.407 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.949 local terms energy: -65.774512 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -198.477652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.477652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.477652 (E_RNA) where: Base-Base interactions energy: -129.174 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.287 local terms energy: -69.016728 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -191.521049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.521049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.550573 (E_RNA) where: Base-Base interactions energy: -123.821 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.071 local terms energy: -67.658039 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -182.192243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.192243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194250 (E_RNA) where: Base-Base interactions energy: -121.961 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.101 local terms energy: -60.132016 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -176.444492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.444492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452071 (E_RNA) where: Base-Base interactions energy: -110.265 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.490 local terms energy: -65.697207 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -158.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.193024 (E_RNA) where: Base-Base interactions energy: -97.294 where: short stacking energy: -40.363 Base-Backbone interact. energy: -0.075 local terms energy: -60.823514 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -159.864823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.864823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864823 (E_RNA) where: Base-Base interactions energy: -104.989 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.091 local terms energy: -54.785308 where: bonds (distance) C4'-P energy: -7.397 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -140.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.215827 (E_RNA) where: Base-Base interactions energy: -88.635 where: short stacking energy: -33.662 Base-Backbone interact. energy: 1.196 local terms energy: -52.776127 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -143.657280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.657280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.783290 (E_RNA) where: Base-Base interactions energy: -91.002 where: short stacking energy: -40.020 Base-Backbone interact. energy: -0.078 local terms energy: -52.703097 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -219.350809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.350809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.450670 (E_RNA) where: Base-Base interactions energy: -151.796 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.027 local terms energy: -67.627692 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -190.429626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.429626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.505564 (E_RNA) where: Base-Base interactions energy: -126.244 where: short stacking energy: -59.243 Base-Backbone interact. energy: 0.390 local terms energy: -64.651836 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -198.182383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.182383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.228057 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -56.749 Base-Backbone interact. energy: 0.360 local terms energy: -66.176346 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -188.462240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.462240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.471226 (E_RNA) where: Base-Base interactions energy: -122.726 where: short stacking energy: -53.984 Base-Backbone interact. energy: -0.007 local terms energy: -65.738393 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -191.752939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.776904 (E_RNA) where: Base-Base interactions energy: -129.248 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.288 local terms energy: -62.241256 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -176.914289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.914289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.920242 (E_RNA) where: Base-Base interactions energy: -116.701 where: short stacking energy: -47.856 Base-Backbone interact. energy: -0.001 local terms energy: -60.218481 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -174.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119695 (E_RNA) where: Base-Base interactions energy: -116.910 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.771 local terms energy: -56.438871 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -157.614741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.614741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.730348 (E_RNA) where: Base-Base interactions energy: -96.075 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.127 local terms energy: -61.528243 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -139.191420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.191420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.206491 (E_RNA) where: Base-Base interactions energy: -91.300 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.057 local terms energy: -47.849601 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -10.645 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -150.846379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.846379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.862054 (E_RNA) where: Base-Base interactions energy: -106.732 where: short stacking energy: -46.006 Base-Backbone interact. energy: -0.074 local terms energy: -44.056254 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -210.638279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638279 (E_RNA) where: Base-Base interactions energy: -141.680 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.147 local terms energy: -68.810723 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -15.643 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -204.969755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.969755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969755 (E_RNA) where: Base-Base interactions energy: -135.400 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.176 local terms energy: -69.393978 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.222 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: 139 Temperature: 1.000000 Total energy: -197.063271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.063271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.110782 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.065 local terms energy: -68.036944 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -191.713017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.713017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.751105 (E_RNA) where: Base-Base interactions energy: -131.495 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.124 local terms energy: -60.132098 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -189.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.209887 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.066 local terms energy: -59.327759 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -181.490457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.490457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.490457 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.190 local terms energy: -65.069506 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -165.006046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.006046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135099 (E_RNA) where: Base-Base interactions energy: -102.339 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.582 local terms energy: -62.213914 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -164.081546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.081546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199622 (E_RNA) where: Base-Base interactions energy: -99.608 where: short stacking energy: -49.034 Base-Backbone interact. energy: -0.152 local terms energy: -64.439719 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -153.855305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.855305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.905878 (E_RNA) where: Base-Base interactions energy: -99.815 where: short stacking energy: -46.724 Base-Backbone interact. energy: -0.009 local terms energy: -54.082596 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -150.109219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.366965 (E_RNA) where: Base-Base interactions energy: -97.036 where: short stacking energy: -40.707 Base-Backbone interact. energy: -0.139 local terms energy: -53.192607 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -203.971527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.971527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.985824 (E_RNA) where: Base-Base interactions energy: -140.070 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.170 local terms energy: -63.745626 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -216.397357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397357 (E_RNA) where: Base-Base interactions energy: -143.841 where: short stacking energy: -59.841 Base-Backbone interact. energy: -0.624 local terms energy: -71.932392 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -18.867 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: 140 Temperature: 1.000000 Total energy: -202.976287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996344 (E_RNA) where: Base-Base interactions energy: -133.157 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.232 local terms energy: -69.607721 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -182.920765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.920765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.920765 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -44.959 Base-Backbone interact. energy: 0.248 local terms energy: -57.155796 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -10.452 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: 140 Temperature: 1.100000 Total energy: -183.111396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.111396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.184253 (E_RNA) where: Base-Base interactions energy: -118.081 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.031 local terms energy: -65.071900 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -158.165751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.165751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.229858 (E_RNA) where: Base-Base interactions energy: -106.857 where: short stacking energy: -46.005 Base-Backbone interact. energy: -0.639 local terms energy: -50.733794 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -171.169267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.169267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.179776 (E_RNA) where: Base-Base interactions energy: -108.030 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.144 local terms energy: -63.005700 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -166.770093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.770093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.855281 (E_RNA) where: Base-Base interactions energy: -105.749 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.305 local terms energy: -60.801125 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -15.230 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -155.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858582 (E_RNA) where: Base-Base interactions energy: -96.808 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.131 local terms energy: -58.920241 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -160.732358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.732358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.732358 (E_RNA) where: Base-Base interactions energy: -105.365 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.064 local terms energy: -55.303489 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -11.195 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -206.265042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.265042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291902 (E_RNA) where: Base-Base interactions energy: -140.472 where: short stacking energy: -57.678 Base-Backbone interact. energy: -0.278 local terms energy: -65.541634 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -216.446978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.446978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.505665 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.004 local terms energy: -69.726628 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -215.861729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.947130 (E_RNA) where: Base-Base interactions energy: -147.972 where: short stacking energy: -59.970 Base-Backbone interact. energy: -1.157 local terms energy: -66.818676 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -186.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.829340 (E_RNA) where: Base-Base interactions energy: -121.615 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.000 local terms energy: -65.214046 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -182.960467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.960467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.162927 (E_RNA) where: Base-Base interactions energy: -122.865 where: short stacking energy: -51.463 Base-Backbone interact. energy: 0.347 local terms energy: -60.644979 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -187.377397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.377397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.377397 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.240 local terms energy: -57.797438 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -10.634 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: 141 Temperature: 1.200000 Total energy: -175.749145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.749145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.023660 (E_RNA) where: Base-Base interactions energy: -111.926 where: short stacking energy: -47.587 Base-Backbone interact. energy: -0.004 local terms energy: -64.093307 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -153.882753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.882753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.887075 (E_RNA) where: Base-Base interactions energy: -103.264 where: short stacking energy: -42.692 Base-Backbone interact. energy: -0.395 local terms energy: -50.228178 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -149.961595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.961595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994891 (E_RNA) where: Base-Base interactions energy: -95.500 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.360 local terms energy: -54.134634 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -156.833763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.833763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.902843 (E_RNA) where: Base-Base interactions energy: -103.649 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.434 local terms energy: -52.820443 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -224.924836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.924836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924836 (E_RNA) where: Base-Base interactions energy: -147.923 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.298 local terms energy: -76.704292 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -18.366 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -210.028878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.028878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.081012 (E_RNA) where: Base-Base interactions energy: -141.125 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.091 local terms energy: -68.864370 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -207.764572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.764572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.767327 (E_RNA) where: Base-Base interactions energy: -139.540 where: short stacking energy: -62.284 Base-Backbone interact. energy: -0.008 local terms energy: -68.218828 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -203.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045140 (E_RNA) where: Base-Base interactions energy: -135.823 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.010 local terms energy: -67.212373 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -186.771144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.771144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.802748 (E_RNA) where: Base-Base interactions energy: -116.819 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.001 local terms energy: -69.982618 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -177.669839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.669839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.951757 (E_RNA) where: Base-Base interactions energy: -115.799 where: short stacking energy: -65.319 Base-Backbone interact. energy: -0.218 local terms energy: -61.933978 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -172.329138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.329138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.406051 (E_RNA) where: Base-Base interactions energy: -106.456 where: short stacking energy: -50.081 Base-Backbone interact. energy: -0.004 local terms energy: -65.946296 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -170.786549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.786549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.211363 (E_RNA) where: Base-Base interactions energy: -108.608 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.229 local terms energy: -62.374438 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -122.377757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.377757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.435464 (E_RNA) where: Base-Base interactions energy: -78.003 where: short stacking energy: -38.886 Base-Backbone interact. energy: -0.179 local terms energy: -44.253656 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -142.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742838 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.373 local terms energy: -51.262416 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -223.469655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.469655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.486926 (E_RNA) where: Base-Base interactions energy: -149.779 where: short stacking energy: -58.159 Base-Backbone interact. energy: -1.242 local terms energy: -72.466308 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -202.418395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.451852 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -61.259 Base-Backbone interact. energy: 0.694 local terms energy: -64.066599 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -206.797113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797113 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.074 local terms energy: -68.144389 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -12.515 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: 143 Temperature: 1.050000 Total energy: -196.197722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.197722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.197722 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -50.456 Base-Backbone interact. energy: -0.102 local terms energy: -68.519594 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -180.557081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.557081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577464 (E_RNA) where: Base-Base interactions energy: -122.685 where: short stacking energy: -49.949 Base-Backbone interact. energy: 1.879 local terms energy: -59.771604 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -178.403187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.403187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.409569 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -46.944 Base-Backbone interact. energy: -0.052 local terms energy: -64.771909 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -166.521723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.521723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.540526 (E_RNA) where: Base-Base interactions energy: -112.128 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.300 local terms energy: -54.112909 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -162.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.622443 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -52.277 Base-Backbone interact. energy: -0.014 local terms energy: -51.130024 where: bonds (distance) C4'-P energy: -8.150 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -153.338230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.338230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.776573 (E_RNA) where: Base-Base interactions energy: -103.240 where: short stacking energy: -37.079 Base-Backbone interact. energy: 1.253 local terms energy: -51.790035 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -159.681993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.681993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.114859 (E_RNA) where: Base-Base interactions energy: -99.835 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.019 local terms energy: -60.260447 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -222.568776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.607120 (E_RNA) where: Base-Base interactions energy: -156.269 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.225 local terms energy: -66.112311 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -203.796949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.864946 (E_RNA) where: Base-Base interactions energy: -129.043 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.001 local terms energy: -74.821021 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -187.958376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.973500 (E_RNA) where: Base-Base interactions energy: -123.857 where: short stacking energy: -60.125 Base-Backbone interact. energy: 2.051 local terms energy: -66.166854 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -178.893850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.893850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.939256 (E_RNA) where: Base-Base interactions energy: -116.513 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.090 local terms energy: -62.336435 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -198.676704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676704 (E_RNA) where: Base-Base interactions energy: -134.417 where: short stacking energy: -62.586 Base-Backbone interact. energy: -1.699 local terms energy: -62.560092 where: bonds (distance) C4'-P energy: -6.854 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.455 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: 144 Temperature: 1.150000 Total energy: -169.151027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.151027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.339401 (E_RNA) where: Base-Base interactions energy: -109.980 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.279 local terms energy: -59.080639 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -164.973048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.973048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.973048 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.124 local terms energy: -58.019487 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -14.098 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -159.914356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.914356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.948490 (E_RNA) where: Base-Base interactions energy: -104.744 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.415 local terms energy: -54.789751 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -134.687259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.687259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.699705 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -38.154 Base-Backbone interact. energy: -0.222 local terms energy: -43.441252 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -141.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.698510 (E_RNA) where: Base-Base interactions energy: -94.303 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.216 local terms energy: -47.179130 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -223.581829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612756 (E_RNA) where: Base-Base interactions energy: -149.205 where: short stacking energy: -56.428 Base-Backbone interact. energy: -1.042 local terms energy: -73.366071 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -194.152479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.152479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.193004 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.000 local terms energy: -63.793122 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -208.671776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.671776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671776 (E_RNA) where: Base-Base interactions energy: -139.357 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.009 local terms energy: -69.306203 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -194.632776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.632776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.685207 (E_RNA) where: Base-Base interactions energy: -126.456 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.465 local terms energy: -67.763941 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -180.578782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.578782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.824002 (E_RNA) where: Base-Base interactions energy: -114.948 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.012 local terms energy: -65.864635 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -161.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.798026 (E_RNA) where: Base-Base interactions energy: -103.429 where: short stacking energy: -37.851 Base-Backbone interact. energy: -1.336 local terms energy: -57.032843 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -162.971940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.971940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.222434 (E_RNA) where: Base-Base interactions energy: -102.883 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.861 local terms energy: -59.478139 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -147.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.691747 (E_RNA) where: Base-Base interactions energy: -99.181 where: short stacking energy: -38.174 Base-Backbone interact. energy: 0.105 local terms energy: -48.615151 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -131.713091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.713091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.714901 (E_RNA) where: Base-Base interactions energy: -81.399 where: short stacking energy: -37.135 Base-Backbone interact. energy: -0.482 local terms energy: -49.833989 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -153.333530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.333530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.488287 (E_RNA) where: Base-Base interactions energy: -103.428 where: short stacking energy: -44.938 Base-Backbone interact. energy: -0.125 local terms energy: -49.935784 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -220.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.404948 (E_RNA) where: Base-Base interactions energy: -149.824 where: short stacking energy: -59.356 Base-Backbone interact. energy: -0.849 local terms energy: -69.732622 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -207.137465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.137465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.206244 (E_RNA) where: Base-Base interactions energy: -135.463 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.001 local terms energy: -71.742025 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -207.344601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.422457 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.041 local terms energy: -70.591236 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -187.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.081151 (E_RNA) where: Base-Base interactions energy: -126.997 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.087 local terms energy: -60.996684 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -5.513 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -194.115758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318654 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -56.014 Base-Backbone interact. energy: -0.828 local terms energy: -71.894928 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -173.026532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.026532 (E_RNA) where: Base-Base interactions energy: -114.576 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.150 local terms energy: -58.301041 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -10.199 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -142.046714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.046714 (E_RNA) where: Base-Base interactions energy: -87.228 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.097 local terms energy: -54.722137 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -162.959132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.032054 (E_RNA) where: Base-Base interactions energy: -110.645 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.058 local terms energy: -52.328826 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -148.415194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.415194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.441142 (E_RNA) where: Base-Base interactions energy: -102.822 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.114 local terms energy: -45.505028 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -150.034829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.034829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.137354 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.303 local terms energy: -44.504846 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -220.664270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.664270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.704507 (E_RNA) where: Base-Base interactions energy: -155.032 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.117 local terms energy: -65.555924 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -211.497313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.497313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.537690 (E_RNA) where: Base-Base interactions energy: -144.169 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.623 local terms energy: -66.745900 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -213.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.465046 (E_RNA) where: Base-Base interactions energy: -138.728 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.292 local terms energy: -74.445060 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -207.686104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731533 (E_RNA) where: Base-Base interactions energy: -137.492 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.007 local terms energy: -70.232066 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -194.113124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.113124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.530827 (E_RNA) where: Base-Base interactions energy: -125.370 where: short stacking energy: -60.018 Base-Backbone interact. energy: -0.180 local terms energy: -68.980951 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -156.856142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.856142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.452371 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.551 local terms energy: -45.965221 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -183.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.081736 (E_RNA) where: Base-Base interactions energy: -116.926 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.333 local terms energy: -66.822370 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -159.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.437042 (E_RNA) where: Base-Base interactions energy: -97.410 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.061 local terms energy: -61.966787 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -167.565915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.565915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.635078 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.002 local terms energy: -61.050754 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -136.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.390566 (E_RNA) where: Base-Base interactions energy: -80.705 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.181 local terms energy: -55.504301 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -217.862516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.862516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.892291 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -58.774 Base-Backbone interact. energy: -0.712 local terms energy: -71.056245 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -200.283640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.283640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.497440 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -60.549 Base-Backbone interact. energy: 0.096 local terms energy: -71.874331 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -203.837349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.837349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.837349 (E_RNA) where: Base-Base interactions energy: -136.847 where: short stacking energy: -61.663 Base-Backbone interact. energy: -0.002 local terms energy: -66.988811 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -192.101445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.101445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.101445 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.170 local terms energy: -55.223360 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -12.511 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -194.098476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.098476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.362295 (E_RNA) where: Base-Base interactions energy: -129.847 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.396 local terms energy: -64.119068 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -162.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.118861 (E_RNA) where: Base-Base interactions energy: -110.633 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.123 local terms energy: -51.363031 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -157.721571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.721571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.823247 (E_RNA) where: Base-Base interactions energy: -100.761 where: short stacking energy: -46.161 Base-Backbone interact. energy: -0.203 local terms energy: -56.858756 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -162.179564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.179564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179564 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -47.504 Base-Backbone interact. energy: -0.095 local terms energy: -54.605274 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -161.999773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.999773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179578 (E_RNA) where: Base-Base interactions energy: -109.299 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.115 local terms energy: -52.765373 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -133.078893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.078893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.251122 (E_RNA) where: Base-Base interactions energy: -87.480 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.433 local terms energy: -45.338079 where: bonds (distance) C4'-P energy: -3.923 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -226.324917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.324917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357217 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -64.200 Base-Backbone interact. energy: -1.106 local terms energy: -69.464850 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -192.807357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.807357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.889435 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.188 local terms energy: -68.316707 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -205.063912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.063912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234334 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -63.149 Base-Backbone interact. energy: -0.007 local terms energy: -75.590800 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -192.756734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.756734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.052015 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.002 local terms energy: -62.760275 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -182.217123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.217123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.217123 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -52.385 Base-Backbone interact. energy: 0.340 local terms energy: -50.935108 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -5.530 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: 149 Temperature: 1.150000 Total energy: -175.534944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.534944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.564602 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.109 local terms energy: -62.164145 where: bonds (distance) C4'-P energy: -8.375 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -168.839931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.839931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.123046 (E_RNA) where: Base-Base interactions energy: -114.208 where: short stacking energy: -44.801 Base-Backbone interact. energy: 0.394 local terms energy: -55.308116 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -158.068960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.068960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.068960 (E_RNA) where: Base-Base interactions energy: -102.493 where: short stacking energy: -50.677 Base-Backbone interact. energy: -0.310 local terms energy: -55.265957 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -142.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.873597 (E_RNA) where: Base-Base interactions energy: -93.935 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.908 local terms energy: -48.030691 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -138.086036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.210386 (E_RNA) where: Base-Base interactions energy: -85.045 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.311 local terms energy: -52.853907 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -229.901754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.901754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.043910 (E_RNA) where: Base-Base interactions energy: -161.095 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.053 local terms energy: -68.895434 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -201.442442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.442442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.509973 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.001 local terms energy: -62.016260 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -201.570620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.765466 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.094 local terms energy: -71.272179 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -208.709871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850733 (E_RNA) where: Base-Base interactions energy: -143.200 where: short stacking energy: -51.573 Base-Backbone interact. energy: -0.313 local terms energy: -65.337607 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -183.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.072819 (E_RNA) where: Base-Base interactions energy: -123.669 where: short stacking energy: -52.220 Base-Backbone interact. energy: -0.115 local terms energy: -59.288785 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -172.525217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.525217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.579343 (E_RNA) where: Base-Base interactions energy: -121.040 where: short stacking energy: -51.561 Base-Backbone interact. energy: 0.502 local terms energy: -52.041815 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -164.681467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.681467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.781806 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.113 local terms energy: -51.771820 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -136.496565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.496565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.541120 (E_RNA) where: Base-Base interactions energy: -77.138 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.284 local terms energy: -59.118307 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -145.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.335134 (E_RNA) where: Base-Base interactions energy: -94.329 where: short stacking energy: -40.199 Base-Backbone interact. energy: -0.557 local terms energy: -50.449273 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -137.160481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.214895 (E_RNA) where: Base-Base interactions energy: -85.207 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.217 local terms energy: -51.791402 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -216.903833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.903833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903833 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.178 local terms energy: -72.597349 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -18.298 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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -210.489714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.489714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.554392 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.694 local terms energy: -67.929284 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -199.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.932036 (E_RNA) where: Base-Base interactions energy: -132.869 where: short stacking energy: -55.372 Base-Backbone interact. energy: -0.136 local terms energy: -66.926940 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -14.940 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: 151 Temperature: 1.050000 Total energy: -215.472407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.472407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.473730 (E_RNA) where: Base-Base interactions energy: -148.970 where: short stacking energy: -68.095 Base-Backbone interact. energy: 0.125 local terms energy: -66.629592 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -169.891168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.891168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.949666 (E_RNA) where: Base-Base interactions energy: -108.003 where: short stacking energy: -43.217 Base-Backbone interact. energy: -0.014 local terms energy: -61.932723 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -161.500678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.500678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.509395 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.050 local terms energy: -60.992431 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -165.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.188362 (E_RNA) where: Base-Base interactions energy: -105.352 where: short stacking energy: -49.681 Base-Backbone interact. energy: -0.276 local terms energy: -59.561064 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -163.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.551723 (E_RNA) where: Base-Base interactions energy: -113.499 where: short stacking energy: -39.880 Base-Backbone interact. energy: -0.252 local terms energy: -49.801218 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -159.554169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.554169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.554169 (E_RNA) where: Base-Base interactions energy: -100.638 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.021 local terms energy: -58.895925 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -9.432 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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -165.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.636541 (E_RNA) where: Base-Base interactions energy: -100.839 where: short stacking energy: -53.625 Base-Backbone interact. energy: -0.344 local terms energy: -64.453803 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -15.759 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -209.139980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.139980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139980 (E_RNA) where: Base-Base interactions energy: -138.020 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.109 local terms energy: -71.011134 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -15.547 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: 152 Temperature: 0.950000 Total energy: -212.200949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.200949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.200949 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.048 local terms energy: -66.295699 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -205.949104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.949104 (E_RNA) where: Base-Base interactions energy: -133.219 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.528 local terms energy: -72.202533 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -17.402 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: 152 Temperature: 1.050000 Total energy: -186.326803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.326803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.636084 (E_RNA) where: Base-Base interactions energy: -126.399 where: short stacking energy: -58.703 Base-Backbone interact. energy: 0.251 local terms energy: -60.488528 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -182.192591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.192591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.195510 (E_RNA) where: Base-Base interactions energy: -123.139 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.234 local terms energy: -58.821908 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -183.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.945088 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -50.666 Base-Backbone interact. energy: -1.002 local terms energy: -54.308225 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -183.844203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.844203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.911647 (E_RNA) where: Base-Base interactions energy: -121.829 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.402 local terms energy: -61.680619 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -160.868691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.926977 (E_RNA) where: Base-Base interactions energy: -105.902 where: short stacking energy: -47.408 Base-Backbone interact. energy: -1.090 local terms energy: -53.934607 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -152.685876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.685876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.792505 (E_RNA) where: Base-Base interactions energy: -100.159 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.110 local terms energy: -52.524108 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -157.159310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.172574 (E_RNA) where: Base-Base interactions energy: -98.209 where: short stacking energy: -43.565 Base-Backbone interact. energy: -0.118 local terms energy: -58.845640 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -202.364682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.364682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364682 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.094 local terms energy: -71.877152 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -220.078419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.078419 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.519 local terms energy: -65.060344 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -19.157 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: 153 Temperature: 1.000000 Total energy: -196.967457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.967457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.054042 (E_RNA) where: Base-Base interactions energy: -128.521 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.001 local terms energy: -68.532065 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -189.611155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.783830 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.458 local terms energy: -58.595739 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -181.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.867549 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -53.125 Base-Backbone interact. energy: -0.078 local terms energy: -60.018302 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -14.454 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -173.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.208708 (E_RNA) where: Base-Base interactions energy: -105.636 where: short stacking energy: -65.769 Base-Backbone interact. energy: 0.713 local terms energy: -68.286243 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -187.775657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.775657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.780246 (E_RNA) where: Base-Base interactions energy: -124.226 where: short stacking energy: -49.485 Base-Backbone interact. energy: -0.127 local terms energy: -63.427756 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -162.556883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.556883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646089 (E_RNA) where: Base-Base interactions energy: -108.353 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.384 local terms energy: -53.909629 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -157.275843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.275843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.323690 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -40.150 Base-Backbone interact. energy: -0.225 local terms energy: -50.223819 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -147.458518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.458518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.572188 (E_RNA) where: Base-Base interactions energy: -108.070 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.197 local terms energy: -39.305590 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -0.677 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -220.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573914 (E_RNA) where: Base-Base interactions energy: -156.101 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.189 local terms energy: -64.283414 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -202.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670288 (E_RNA) where: Base-Base interactions energy: -136.948 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.114 local terms energy: -65.608144 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -188.957024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.957024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.050925 (E_RNA) where: Base-Base interactions energy: -123.156 where: short stacking energy: -65.359 Base-Backbone interact. energy: 1.706 local terms energy: -67.600823 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -191.427592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.427592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.588758 (E_RNA) where: Base-Base interactions energy: -127.409 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.872 local terms energy: -63.307481 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -180.426249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.754087 (E_RNA) where: Base-Base interactions energy: -126.280 where: short stacking energy: -54.610 Base-Backbone interact. energy: 0.164 local terms energy: -54.638025 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -190.191008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.191008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.321314 (E_RNA) where: Base-Base interactions energy: -130.564 where: short stacking energy: -46.352 Base-Backbone interact. energy: -1.217 local terms energy: -58.540550 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -178.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.462221 (E_RNA) where: Base-Base interactions energy: -124.510 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.033 local terms energy: -53.919266 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -167.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.243327 (E_RNA) where: Base-Base interactions energy: -107.156 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.228 local terms energy: -59.858928 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -167.948490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.948490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.983680 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.352 local terms energy: -61.448909 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -156.658976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.658976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.771286 (E_RNA) where: Base-Base interactions energy: -105.377 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.489 local terms energy: -50.904930 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -230.641996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.641996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.641996 (E_RNA) where: Base-Base interactions energy: -153.456 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.181 local terms energy: -77.004404 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -20.968 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -206.704784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.704784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.801931 (E_RNA) where: Base-Base interactions energy: -137.833 where: short stacking energy: -53.004 Base-Backbone interact. energy: -0.123 local terms energy: -68.846644 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -197.744274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.744274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.751259 (E_RNA) where: Base-Base interactions energy: -134.977 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.018 local terms energy: -62.756278 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -204.290191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.290191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.624932 (E_RNA) where: Base-Base interactions energy: -136.701 where: short stacking energy: -59.874 Base-Backbone interact. energy: 0.216 local terms energy: -68.139942 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -187.070787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.070787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.928291 (E_RNA) where: Base-Base interactions energy: -120.274 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.001 local terms energy: -67.652422 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -181.781439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.781439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.594994 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.323 local terms energy: -56.543551 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -161.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860892 (E_RNA) where: Base-Base interactions energy: -100.631 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.608 local terms energy: -60.621647 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -149.734258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.023684 (E_RNA) where: Base-Base interactions energy: -91.775 where: short stacking energy: -40.105 Base-Backbone interact. energy: -0.814 local terms energy: -57.434908 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -149.446038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.446038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766707 (E_RNA) where: Base-Base interactions energy: -95.072 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.020 local terms energy: -54.674731 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -156.647796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.647796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.009039 (E_RNA) where: Base-Base interactions energy: -107.266 where: short stacking energy: -40.615 Base-Backbone interact. energy: 0.704 local terms energy: -50.447176 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -227.547444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.547444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.583795 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.643 local terms energy: -74.194455 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -198.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.346930 (E_RNA) where: Base-Base interactions energy: -134.631 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.115 local terms energy: -63.600908 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -219.164766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.164766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.238781 (E_RNA) where: Base-Base interactions energy: -150.475 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.311 local terms energy: -68.452711 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -188.971235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972024 (E_RNA) where: Base-Base interactions energy: -117.550 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.003 local terms energy: -71.418517 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -191.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.254377 (E_RNA) where: Base-Base interactions energy: -127.471 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.000 local terms energy: -63.783132 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -168.164055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.184624 (E_RNA) where: Base-Base interactions energy: -110.481 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.022 local terms energy: -57.681531 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -185.669823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.669823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.969844 (E_RNA) where: Base-Base interactions energy: -133.307 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.079 local terms energy: -52.584170 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -173.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.329530 (E_RNA) where: Base-Base interactions energy: -116.713 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.521 local terms energy: -56.095289 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -7.900 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -135.615961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.615961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.694296 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -36.264 Base-Backbone interact. energy: -0.064 local terms energy: -49.754172 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -140.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.286739 (E_RNA) where: Base-Base interactions energy: -87.406 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.465 local terms energy: -52.415048 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -226.314231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.314231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422567 (E_RNA) where: Base-Base interactions energy: -150.689 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.575 local terms energy: -75.158509 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -222.820363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.884255 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.751 local terms energy: -66.795013 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -194.925780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.925780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.931111 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.559 local terms energy: -59.155926 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -196.471366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.471366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.492632 (E_RNA) where: Base-Base interactions energy: -129.187 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.103 local terms energy: -67.202209 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -187.656665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.656665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.779042 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -59.927 Base-Backbone interact. energy: -0.004 local terms energy: -72.570447 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -178.743324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.743324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.780441 (E_RNA) where: Base-Base interactions energy: -116.870 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.071 local terms energy: -61.839778 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -179.844642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.844642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.844642 (E_RNA) where: Base-Base interactions energy: -127.195 where: short stacking energy: -53.047 Base-Backbone interact. energy: -0.145 local terms energy: -52.504260 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -185.910149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.910149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.991253 (E_RNA) where: Base-Base interactions energy: -130.028 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.177 local terms energy: -55.786903 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -150.749197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.749197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.749197 (E_RNA) where: Base-Base interactions energy: -93.077 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.006 local terms energy: -57.666332 where: bonds (distance) C4'-P energy: -8.151 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -8.421 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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -132.564918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.711503 (E_RNA) where: Base-Base interactions energy: -89.360 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.256 local terms energy: -43.096276 where: bonds (distance) C4'-P energy: -8.739 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -220.013340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.013340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.013340 (E_RNA) where: Base-Base interactions energy: -151.450 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.607 local terms energy: -67.956343 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -214.069618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.069618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.069618 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.614 local terms energy: -62.915626 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -14.165 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: 158 Temperature: 1.000000 Total energy: -199.617779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.927663 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.014 local terms energy: -63.318105 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -182.272075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.272075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.281582 (E_RNA) where: Base-Base interactions energy: -122.825 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.180 local terms energy: -59.277213 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -174.779379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.779379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.797054 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.091 local terms energy: -60.199340 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -178.186018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.186018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.420644 (E_RNA) where: Base-Base interactions energy: -130.481 where: short stacking energy: -54.980 Base-Backbone interact. energy: 0.564 local terms energy: -48.503846 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -180.740210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.637494 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.494 local terms energy: -53.989225 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -158.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.996764 (E_RNA) where: Base-Base interactions energy: -98.824 where: short stacking energy: -50.119 Base-Backbone interact. energy: -0.459 local terms energy: -59.714576 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -152.381954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.381954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.381954 (E_RNA) where: Base-Base interactions energy: -99.075 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.073 local terms energy: -53.233797 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -146.087157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.087157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.272510 (E_RNA) where: Base-Base interactions energy: -95.560 where: short stacking energy: -45.299 Base-Backbone interact. energy: -0.206 local terms energy: -50.506654 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -233.712950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.712950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.727790 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -73.694 Base-Backbone interact. energy: -0.057 local terms energy: -71.764125 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -228.257287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257287 (E_RNA) where: Base-Base interactions energy: -158.072 where: short stacking energy: -65.917 Base-Backbone interact. energy: -1.305 local terms energy: -68.880152 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -18.421 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: 159 Temperature: 1.000000 Total energy: -199.928780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.928780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.100536 (E_RNA) where: Base-Base interactions energy: -144.580 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.395 local terms energy: -55.125780 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -197.179623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.179623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199029 (E_RNA) where: Base-Base interactions energy: -126.823 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.682 local terms energy: -69.694169 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -183.525645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.525645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.576833 (E_RNA) where: Base-Base interactions energy: -118.348 where: short stacking energy: -58.294 Base-Backbone interact. energy: -0.128 local terms energy: -65.100492 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -156.081301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.217213 (E_RNA) where: Base-Base interactions energy: -106.701 where: short stacking energy: -47.938 Base-Backbone interact. energy: -0.337 local terms energy: -49.179852 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -171.512115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.512115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.521412 (E_RNA) where: Base-Base interactions energy: -112.007 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.343 local terms energy: -59.171424 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -148.126135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.126135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.248691 (E_RNA) where: Base-Base interactions energy: -98.253 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.047 local terms energy: -49.948577 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -9.726 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -161.882005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.882005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.911420 (E_RNA) where: Base-Base interactions energy: -104.723 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.305 local terms energy: -56.883595 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -142.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.113522 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.016 local terms energy: -57.915939 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -222.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.465800 (E_RNA) where: Base-Base interactions energy: -154.139 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.091 local terms energy: -68.235609 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -224.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.133467 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.623 local terms energy: -74.327528 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -190.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.990226 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.349 local terms energy: -67.359765 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -185.373850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.373850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.390750 (E_RNA) where: Base-Base interactions energy: -113.468 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.007 local terms energy: -71.916158 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -197.600893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.600893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040371 (E_RNA) where: Base-Base interactions energy: -132.490 where: short stacking energy: -60.531 Base-Backbone interact. energy: 0.099 local terms energy: -65.649619 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -172.902853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.902853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.091142 (E_RNA) where: Base-Base interactions energy: -114.999 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.158 local terms energy: -57.934272 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -165.259373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.259373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.270880 (E_RNA) where: Base-Base interactions energy: -108.438 where: short stacking energy: -47.259 Base-Backbone interact. energy: -0.065 local terms energy: -56.767634 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -161.075602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302010 (E_RNA) where: Base-Base interactions energy: -105.711 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.328 local terms energy: -55.262642 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -170.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.837449 (E_RNA) where: Base-Base interactions energy: -110.870 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.675 local terms energy: -59.293113 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -133.215816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.285443 (E_RNA) where: Base-Base interactions energy: -95.935 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.172 local terms energy: -37.177633 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -7.908 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -218.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423494 (E_RNA) where: Base-Base interactions energy: -147.210 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.315 local terms energy: -70.898112 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -204.164548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.164548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.192833 (E_RNA) where: Base-Base interactions energy: -137.285 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.201 local terms energy: -66.706096 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -201.671335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.671335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.889111 (E_RNA) where: Base-Base interactions energy: -139.934 where: short stacking energy: -55.885 Base-Backbone interact. energy: -1.137 local terms energy: -60.818203 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -12.480 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -188.147781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.147781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.872714 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.055 local terms energy: -53.314455 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -197.541971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.541971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.541971 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -43.667 Base-Backbone interact. energy: -1.012 local terms energy: -63.265707 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -175.332723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.332723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.540075 (E_RNA) where: Base-Base interactions energy: -109.517 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.062 local terms energy: -65.961058 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -160.267662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.267662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.267662 (E_RNA) where: Base-Base interactions energy: -102.465 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.047 local terms energy: -57.755680 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -8.008 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: 161 Temperature: 1.250000 Total energy: -148.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.935577 (E_RNA) where: Base-Base interactions energy: -90.129 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.032 local terms energy: -58.774412 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -152.947718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.947718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.204204 (E_RNA) where: Base-Base interactions energy: -99.057 where: short stacking energy: -44.257 Base-Backbone interact. energy: -0.188 local terms energy: -53.959155 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -128.278279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.278279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.332964 (E_RNA) where: Base-Base interactions energy: -78.744 where: short stacking energy: -20.124 Base-Backbone interact. energy: -0.424 local terms energy: -49.165379 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -217.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.913579 (E_RNA) where: Base-Base interactions energy: -144.460 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.246 local terms energy: -73.207592 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -212.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.288596 (E_RNA) where: Base-Base interactions energy: -147.946 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.510 local terms energy: -63.832316 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -16.196 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: 162 Temperature: 1.000000 Total energy: -200.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.968393 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.112 local terms energy: -62.627642 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -182.532575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.532575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.824413 (E_RNA) where: Base-Base interactions energy: -118.715 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.279 local terms energy: -63.830369 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -195.212694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.213098 (E_RNA) where: Base-Base interactions energy: -130.587 where: short stacking energy: -54.880 Base-Backbone interact. energy: -0.027 local terms energy: -64.599299 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -181.635590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.635590 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -44.227 Base-Backbone interact. energy: -0.301 local terms energy: -62.948976 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -12.429 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: 162 Temperature: 1.200000 Total energy: -157.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.210625 (E_RNA) where: Base-Base interactions energy: -102.987 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.137 local terms energy: -54.085705 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -166.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026783 (E_RNA) where: Base-Base interactions energy: -108.821 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.339 local terms energy: -57.866551 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -168.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.566934 (E_RNA) where: Base-Base interactions energy: -115.063 where: short stacking energy: -38.841 Base-Backbone interact. energy: 0.587 local terms energy: -54.090494 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -152.916965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.924615 (E_RNA) where: Base-Base interactions energy: -105.442 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.057 local terms energy: -47.425259 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -203.110575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.120971 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -54.495 Base-Backbone interact. energy: -0.673 local terms energy: -69.762412 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -203.322467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.385920 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.599 local terms energy: -65.038626 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -213.288272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.318283 (E_RNA) where: Base-Base interactions energy: -140.399 where: short stacking energy: -51.265 Base-Backbone interact. energy: -0.993 local terms energy: -71.926345 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -171.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.787242 (E_RNA) where: Base-Base interactions energy: -118.184 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.141 local terms energy: -53.462586 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -198.853045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.853045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.927775 (E_RNA) where: Base-Base interactions energy: -134.681 where: short stacking energy: -56.400 Base-Backbone interact. energy: -0.708 local terms energy: -63.538805 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -158.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.784687 (E_RNA) where: Base-Base interactions energy: -107.000 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.315 local terms energy: -51.469718 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -183.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902993 (E_RNA) where: Base-Base interactions energy: -121.218 where: short stacking energy: -46.413 Base-Backbone interact. energy: -0.755 local terms energy: -61.930219 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -166.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.569172 (E_RNA) where: Base-Base interactions energy: -103.848 where: short stacking energy: -58.060 Base-Backbone interact. energy: 0.658 local terms energy: -63.379861 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -151.180802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.180802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.699918 (E_RNA) where: Base-Base interactions energy: -104.224 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.317 local terms energy: -47.158975 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -142.257467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.257467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.320886 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -40.277 Base-Backbone interact. energy: 0.459 local terms energy: -42.100166 where: bonds (distance) C4'-P energy: -8.651 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -205.778304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.778304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.803135 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.263 local terms energy: -61.183542 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -212.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.754457 (E_RNA) where: Base-Base interactions energy: -147.296 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.054 local terms energy: -65.404537 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -195.285502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.285502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876158 (E_RNA) where: Base-Base interactions energy: -135.788 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.107 local terms energy: -59.980915 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -203.770074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.770074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.774682 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.001 local terms energy: -65.367749 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -10.459 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -188.564955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.564955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.659452 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.496 local terms energy: -60.913954 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -173.914504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.914504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.956583 (E_RNA) where: Base-Base interactions energy: -114.217 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.708 local terms energy: -59.031486 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -180.708215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.708215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.936769 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.041 local terms energy: -56.990285 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -169.000421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.017614 (E_RNA) where: Base-Base interactions energy: -118.362 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.113 local terms energy: -50.542517 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.593748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.593748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.611322 (E_RNA) where: Base-Base interactions energy: -85.917 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.254 local terms energy: -40.440323 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -147.925651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.925651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.005256 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.172 local terms energy: -49.245644 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -200.720680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.720680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.720680 (E_RNA) where: Base-Base interactions energy: -130.382 where: short stacking energy: -56.639 Base-Backbone interact. energy: -1.607 local terms energy: -68.731647 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -198.963482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.963482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.979598 (E_RNA) where: Base-Base interactions energy: -142.045 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.217 local terms energy: -56.717255 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -213.964117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.964117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.964117 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.417 local terms energy: -69.630034 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -199.499372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.499372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593272 (E_RNA) where: Base-Base interactions energy: -131.243 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.295 local terms energy: -68.055545 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -188.055455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.055455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.196933 (E_RNA) where: Base-Base interactions energy: -120.235 where: short stacking energy: -52.406 Base-Backbone interact. energy: -0.354 local terms energy: -67.608476 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -188.303885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.303885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.426836 (E_RNA) where: Base-Base interactions energy: -123.896 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.226 local terms energy: -64.304576 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -169.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.805490 (E_RNA) where: Base-Base interactions energy: -114.589 where: short stacking energy: -47.396 Base-Backbone interact. energy: -0.330 local terms energy: -54.887049 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -154.070461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070461 (E_RNA) where: Base-Base interactions energy: -95.123 where: short stacking energy: -47.480 Base-Backbone interact. energy: -0.800 local terms energy: -58.147539 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -168.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.523999 (E_RNA) where: Base-Base interactions energy: -117.443 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.107 local terms energy: -50.974752 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -135.130991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.130991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.130991 (E_RNA) where: Base-Base interactions energy: -90.692 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.076 local terms energy: -44.362825 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -2.425 tors. eta vs tors. theta energy: -7.489 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: 166 Temperature: 0.900000 Total energy: -208.874048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.874048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.887545 (E_RNA) where: Base-Base interactions energy: -139.480 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.027 local terms energy: -69.379686 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -199.210522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.210522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.238507 (E_RNA) where: Base-Base interactions energy: -138.658 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.244 local terms energy: -60.336511 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -203.870418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.870418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.870418 (E_RNA) where: Base-Base interactions energy: -136.912 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.102 local terms energy: -66.855998 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -12.160 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: 166 Temperature: 1.050000 Total energy: -185.027859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.079186 (E_RNA) where: Base-Base interactions energy: -125.630 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.116 local terms energy: -59.332999 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -9.455 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -10.157 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -188.716929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.716929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.726572 (E_RNA) where: Base-Base interactions energy: -124.703 where: short stacking energy: -51.409 Base-Backbone interact. energy: -0.144 local terms energy: -63.878954 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -184.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149825 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -43.299 Base-Backbone interact. energy: -0.869 local terms energy: -60.487956 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -197.527642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.527642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.527642 (E_RNA) where: Base-Base interactions energy: -137.164 where: short stacking energy: -49.929 Base-Backbone interact. energy: -0.242 local terms energy: -60.121950 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -146.591421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.591421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619158 (E_RNA) where: Base-Base interactions energy: -90.825 where: short stacking energy: -35.220 Base-Backbone interact. energy: 1.560 local terms energy: -57.353726 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -159.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401814 (E_RNA) where: Base-Base interactions energy: -104.735 where: short stacking energy: -38.625 Base-Backbone interact. energy: 0.851 local terms energy: -55.518126 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -140.645210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645210 (E_RNA) where: Base-Base interactions energy: -84.101 where: short stacking energy: -30.317 Base-Backbone interact. energy: 0.748 local terms energy: -57.291955 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -11.740 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: 167 Temperature: 0.900000 Total energy: -206.194262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.194262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.259736 (E_RNA) where: Base-Base interactions energy: -134.972 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.400 local terms energy: -70.887901 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -203.077649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.077649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.115719 (E_RNA) where: Base-Base interactions energy: -135.194 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.198 local terms energy: -67.723537 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -215.979870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.124035 (E_RNA) where: Base-Base interactions energy: -147.042 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.141 local terms energy: -68.940900 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -198.987654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.987654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241076 (E_RNA) where: Base-Base interactions energy: -128.964 where: short stacking energy: -59.782 Base-Backbone interact. energy: -0.003 local terms energy: -70.274212 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -183.524427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.524427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.526411 (E_RNA) where: Base-Base interactions energy: -113.523 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.001 local terms energy: -70.002493 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -188.765262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.765262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.938061 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -46.068 Base-Backbone interact. energy: 2.078 local terms energy: -57.501370 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.184516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.184516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.202066 (E_RNA) where: Base-Base interactions energy: -127.253 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.391 local terms energy: -57.558803 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -176.894782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.894782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518299 (E_RNA) where: Base-Base interactions energy: -121.785 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.024 local terms energy: -55.709139 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -147.254256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.254256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.361869 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -38.781 Base-Backbone interact. energy: -0.531 local terms energy: -50.810827 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.022 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -151.492049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.492049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.572385 (E_RNA) where: Base-Base interactions energy: -95.878 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.150 local terms energy: -55.544904 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -202.060395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.352624 (E_RNA) where: Base-Base interactions energy: -138.659 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.285 local terms energy: -63.408714 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -204.805044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.805044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.368086 (E_RNA) where: Base-Base interactions energy: -131.993 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.322 local terms energy: -73.054051 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -217.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.264167 (E_RNA) where: Base-Base interactions energy: -147.680 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.102 local terms energy: -69.482402 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -201.545741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.545741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.545741 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -68.103 Base-Backbone interact. energy: 1.333 local terms energy: -68.808360 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -16.649 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: 168 Temperature: 1.100000 Total energy: -188.493465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.493465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.516250 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.000 local terms energy: -70.576318 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -179.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.033977 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.070 local terms energy: -54.118482 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -188.861358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.861358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877170 (E_RNA) where: Base-Base interactions energy: -116.814 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.057 local terms energy: -72.006214 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -175.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.956110 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.313 local terms energy: -58.028626 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -160.187405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.187405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.287207 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -48.613 Base-Backbone interact. energy: -0.072 local terms energy: -59.223649 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -152.792504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.792504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.792504 (E_RNA) where: Base-Base interactions energy: -98.176 where: short stacking energy: -49.480 Base-Backbone interact. energy: 0.583 local terms energy: -55.199047 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -12.698 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -212.740604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.740604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.931287 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.118 local terms energy: -71.098721 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -200.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.293941 (E_RNA) where: Base-Base interactions energy: -136.145 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.075 local terms energy: -64.073430 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -198.165432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.165432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.350002 (E_RNA) where: Base-Base interactions energy: -133.717 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.838 local terms energy: -63.794486 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -195.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.875268 (E_RNA) where: Base-Base interactions energy: -129.874 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.142 local terms energy: -65.859549 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -13.682 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: 169 Temperature: 1.100000 Total energy: -181.938647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.938647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.205850 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.101 local terms energy: -64.794801 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -191.225555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.259396 (E_RNA) where: Base-Base interactions energy: -126.708 where: short stacking energy: -48.417 Base-Backbone interact. energy: -0.201 local terms energy: -64.350737 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -172.061467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.061467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.083909 (E_RNA) where: Base-Base interactions energy: -113.380 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.015 local terms energy: -58.688759 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -163.503655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.503655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596970 (E_RNA) where: Base-Base interactions energy: -106.263 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.778 local terms energy: -56.556122 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -148.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.860456 (E_RNA) where: Base-Base interactions energy: -97.589 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.235 local terms energy: -51.036134 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -145.287271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.287271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.496237 (E_RNA) where: Base-Base interactions energy: -92.112 where: short stacking energy: -46.557 Base-Backbone interact. energy: -0.382 local terms energy: -53.002051 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -199.937067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.937067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.951957 (E_RNA) where: Base-Base interactions energy: -130.692 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.293 local terms energy: -68.966227 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -202.760361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.760361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.760361 (E_RNA) where: Base-Base interactions energy: -137.037 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.150 local terms energy: -65.572978 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -202.376228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.831674 (E_RNA) where: Base-Base interactions energy: -140.627 where: short stacking energy: -53.485 Base-Backbone interact. energy: -0.108 local terms energy: -62.096156 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -195.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.487138 (E_RNA) where: Base-Base interactions energy: -128.035 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.003 local terms energy: -67.448469 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.902 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: 170 Temperature: 1.100000 Total energy: -193.764157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.764157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.126984 (E_RNA) where: Base-Base interactions energy: -131.490 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.011 local terms energy: -62.625446 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -186.370174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.370174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.505974 (E_RNA) where: Base-Base interactions energy: -124.573 where: short stacking energy: -48.700 Base-Backbone interact. energy: 0.541 local terms energy: -62.473744 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -169.879010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.879010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.889700 (E_RNA) where: Base-Base interactions energy: -108.343 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.098 local terms energy: -61.448135 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -155.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.178589 (E_RNA) where: Base-Base interactions energy: -104.460 where: short stacking energy: -47.003 Base-Backbone interact. energy: 0.399 local terms energy: -51.118107 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -155.902817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.902817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.902817 (E_RNA) where: Base-Base interactions energy: -98.328 where: short stacking energy: -34.954 Base-Backbone interact. energy: -1.010 local terms energy: -56.565297 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -139.077335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.077335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.077335 (E_RNA) where: Base-Base interactions energy: -85.002 where: short stacking energy: -31.884 Base-Backbone interact. energy: 0.234 local terms energy: -54.310018 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -3.232 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: 171 Temperature: 0.900000 Total energy: -208.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.779362 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.020 local terms energy: -71.450768 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -195.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.614152 (E_RNA) where: Base-Base interactions energy: -128.323 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.666 local terms energy: -66.624832 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -12.467 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: 171 Temperature: 1.000000 Total energy: -200.719266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.776946 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.187 local terms energy: -68.651215 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -180.453646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.453646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.511559 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.092 local terms energy: -64.227601 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -189.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.709692 (E_RNA) where: Base-Base interactions energy: -123.580 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.008 local terms energy: -66.121108 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -169.725875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.725875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.815173 (E_RNA) where: Base-Base interactions energy: -110.118 where: short stacking energy: -42.476 Base-Backbone interact. energy: -0.117 local terms energy: -59.579975 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -185.068615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.577207 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.891 local terms energy: -52.990013 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -164.824291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.824291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.839186 (E_RNA) where: Base-Base interactions energy: -113.851 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.017 local terms energy: -50.971211 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -157.369822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.369822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.487187 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -47.641 Base-Backbone interact. energy: 0.140 local terms energy: -51.380329 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -153.117044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.117044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.117044 (E_RNA) where: Base-Base interactions energy: -100.534 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.069 local terms energy: -52.514064 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -9.449 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: 172 Temperature: 0.900000 Total energy: -205.249253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.249253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403441 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.005 local terms energy: -70.641489 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -197.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.888836 (E_RNA) where: Base-Base interactions energy: -135.120 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.209 local terms energy: -62.559772 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -17.365 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: 172 Temperature: 1.000000 Total energy: -202.941867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941867 (E_RNA) where: Base-Base interactions energy: -139.622 where: short stacking energy: -65.380 Base-Backbone interact. energy: 0.341 local terms energy: -63.660054 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -8.673 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -17.358 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: 172 Temperature: 1.050000 Total energy: -197.114092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.114092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.174835 (E_RNA) where: Base-Base interactions energy: -131.275 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.163 local terms energy: -65.736919 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -171.496032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.496032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.529236 (E_RNA) where: Base-Base interactions energy: -117.246 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.194 local terms energy: -54.089208 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -183.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.325578 (E_RNA) where: Base-Base interactions energy: -125.295 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.078 local terms energy: -57.952616 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -11.901 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -177.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.441967 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -49.548 Base-Backbone interact. energy: 0.149 local terms energy: -53.495162 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.910013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.913292 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.208 local terms energy: -53.657603 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -170.286757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.286757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.317119 (E_RNA) where: Base-Base interactions energy: -109.781 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.476 local terms energy: -60.059878 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -144.540121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.637857 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -36.935 Base-Backbone interact. energy: -0.096 local terms energy: -54.438591 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -208.640526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.640526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.909245 (E_RNA) where: Base-Base interactions energy: -148.573 where: short stacking energy: -60.719 Base-Backbone interact. energy: -0.306 local terms energy: -60.029666 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -218.123071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.123071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.206251 (E_RNA) where: Base-Base interactions energy: -144.691 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.099 local terms energy: -73.416272 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -197.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.862905 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -62.115 Base-Backbone interact. energy: 0.510 local terms energy: -62.729336 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -180.017341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.017341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.060712 (E_RNA) where: Base-Base interactions energy: -119.061 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.120 local terms energy: -60.879694 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -191.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.454913 (E_RNA) where: Base-Base interactions energy: -128.445 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.122 local terms energy: -63.887721 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -176.730498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.730498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.782824 (E_RNA) where: Base-Base interactions energy: -108.907 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.037 local terms energy: -67.839129 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -180.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.054772 (E_RNA) where: Base-Base interactions energy: -122.864 where: short stacking energy: -48.883 Base-Backbone interact. energy: -0.046 local terms energy: -57.145280 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -161.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.241481 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -45.198 Base-Backbone interact. energy: -0.011 local terms energy: -53.751359 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -145.826151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.826151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.941527 (E_RNA) where: Base-Base interactions energy: -92.284 where: short stacking energy: -42.000 Base-Backbone interact. energy: -0.049 local terms energy: -53.608504 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -154.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.201429 (E_RNA) where: Base-Base interactions energy: -97.004 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.124 local terms energy: -57.073560 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -221.222440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.222440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.238583 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.211 local terms energy: -74.138913 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -199.115994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.115994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.542263 (E_RNA) where: Base-Base interactions energy: -134.046 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.471 local terms energy: -65.025667 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -189.671864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.671864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.165333 (E_RNA) where: Base-Base interactions energy: -117.664 where: short stacking energy: -53.089 Base-Backbone interact. energy: -0.099 local terms energy: -73.402288 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -185.317621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.317621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.579573 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.039 local terms energy: -64.185468 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -182.257329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.257329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.780345 (E_RNA) where: Base-Base interactions energy: -120.709 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.074 local terms energy: -61.996700 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -174.677964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.677964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.705324 (E_RNA) where: Base-Base interactions energy: -120.789 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.064 local terms energy: -53.852031 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -163.581837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.581837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.581837 (E_RNA) where: Base-Base interactions energy: -106.593 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.581 local terms energy: -56.407442 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -9.664 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -150.817057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.817057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.841546 (E_RNA) where: Base-Base interactions energy: -96.788 where: short stacking energy: -47.542 Base-Backbone interact. energy: 0.614 local terms energy: -54.667684 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -156.723835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.723835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.737277 (E_RNA) where: Base-Base interactions energy: -101.139 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.129 local terms energy: -55.468783 where: bonds (distance) C4'-P energy: -6.765 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -159.195900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.195900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.228475 (E_RNA) where: Base-Base interactions energy: -100.058 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.251 local terms energy: -58.918799 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -212.641540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.641540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.752303 (E_RNA) where: Base-Base interactions energy: -137.432 where: short stacking energy: -63.222 Base-Backbone interact. energy: -0.004 local terms energy: -75.316634 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -205.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.501183 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.140 local terms energy: -65.941602 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -196.898537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.898537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.637850 (E_RNA) where: Base-Base interactions energy: -134.373 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.902 local terms energy: -62.362505 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -172.027433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.027433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043645 (E_RNA) where: Base-Base interactions energy: -105.254 where: short stacking energy: -53.170 Base-Backbone interact. energy: -0.518 local terms energy: -66.271310 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -172.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.693044 (E_RNA) where: Base-Base interactions energy: -116.395 where: short stacking energy: -53.782 Base-Backbone interact. energy: -0.259 local terms energy: -56.039283 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -7.294 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -179.249001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.249001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.435015 (E_RNA) where: Base-Base interactions energy: -120.616 where: short stacking energy: -56.354 Base-Backbone interact. energy: 0.497 local terms energy: -59.316371 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -154.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.850893 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -35.997 Base-Backbone interact. energy: -0.778 local terms energy: -61.413282 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -150.366387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.366387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.366387 (E_RNA) where: Base-Base interactions energy: -92.071 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.045 local terms energy: -58.250293 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -138.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.008784 (E_RNA) where: Base-Base interactions energy: -93.104 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.069 local terms energy: -45.835793 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -9.205 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -172.734868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.857484 (E_RNA) where: Base-Base interactions energy: -116.294 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.001 local terms energy: -56.561983 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -214.527976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.607458 (E_RNA) where: Base-Base interactions energy: -146.396 where: short stacking energy: -59.960 Base-Backbone interact. energy: -0.850 local terms energy: -67.360837 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -211.518858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.518858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.518858 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.331 local terms energy: -67.887905 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -209.177563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.226255 (E_RNA) where: Base-Base interactions energy: -151.380 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.265 local terms energy: -57.581215 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -174.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.012666 (E_RNA) where: Base-Base interactions energy: -111.201 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.685 local terms energy: -63.126591 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -181.745413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.745413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.745413 (E_RNA) where: Base-Base interactions energy: -112.958 where: short stacking energy: -59.880 Base-Backbone interact. energy: -0.046 local terms energy: -68.740942 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -15.207 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -163.386094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.386094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.386094 (E_RNA) where: Base-Base interactions energy: -110.514 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.082 local terms energy: -52.790137 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -151.661207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.661207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.739251 (E_RNA) where: Base-Base interactions energy: -96.507 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.069 local terms energy: -55.164097 where: bonds (distance) C4'-P energy: -6.304 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -159.773915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.773915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.915110 (E_RNA) where: Base-Base interactions energy: -99.977 where: short stacking energy: -41.405 Base-Backbone interact. energy: 0.026 local terms energy: -59.964385 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -6.200 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -156.135658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.135658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.137215 (E_RNA) where: Base-Base interactions energy: -98.848 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.034 local terms energy: -57.255633 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -131.616891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.616891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.617262 (E_RNA) where: Base-Base interactions energy: -84.452 where: short stacking energy: -31.000 Base-Backbone interact. energy: 0.012 local terms energy: -47.177248 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -3.856 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: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -219.470285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.046887 (E_RNA) where: Base-Base interactions energy: -147.384 where: short stacking energy: -61.602 Base-Backbone interact. energy: -0.749 local terms energy: -71.914338 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -210.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867952 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.229 local terms energy: -60.899869 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -197.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.513080 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.011 local terms energy: -74.874483 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -183.983877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.983877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.081313 (E_RNA) where: Base-Base interactions energy: -118.869 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.365 local terms energy: -64.847228 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -182.684655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.684655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.684655 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.216 local terms energy: -64.410257 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -18.036 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -183.350132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.350132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.411145 (E_RNA) where: Base-Base interactions energy: -130.799 where: short stacking energy: -54.688 Base-Backbone interact. energy: 1.393 local terms energy: -54.004652 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -159.979912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.979912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.979912 (E_RNA) where: Base-Base interactions energy: -100.404 where: short stacking energy: -42.447 Base-Backbone interact. energy: -2.497 local terms energy: -57.079801 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -139.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.187158 (E_RNA) where: Base-Base interactions energy: -82.649 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.234 local terms energy: -56.303912 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -6.151 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -168.393221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.393221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.393221 (E_RNA) where: Base-Base interactions energy: -112.468 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.624 local terms energy: -55.301102 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: 0.486 tors. eta vs tors. theta energy: -11.760 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -151.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.876929 (E_RNA) where: Base-Base interactions energy: -97.960 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.279 local terms energy: -53.637030 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -196.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.303725 (E_RNA) where: Base-Base interactions energy: -126.987 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.664 local terms energy: -68.652292 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -16.454 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -212.045660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.045660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135707 (E_RNA) where: Base-Base interactions energy: -143.015 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.701 local terms energy: -68.419505 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -198.101583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.101583 (E_RNA) where: Base-Base interactions energy: -132.080 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.053 local terms energy: -65.969278 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -16.672 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: 178 Temperature: 1.050000 Total energy: -197.745929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.745929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.814152 (E_RNA) where: Base-Base interactions energy: -137.624 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.206 local terms energy: -59.984513 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -176.479463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.479463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.530312 (E_RNA) where: Base-Base interactions energy: -128.624 where: short stacking energy: -50.792 Base-Backbone interact. energy: -0.163 local terms energy: -47.742752 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -187.301280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.301280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797304 (E_RNA) where: Base-Base interactions energy: -120.311 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.240 local terms energy: -67.245427 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -165.748089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.748089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.762603 (E_RNA) where: Base-Base interactions energy: -114.778 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.294 local terms energy: -50.690864 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -162.137591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.137591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.137591 (E_RNA) where: Base-Base interactions energy: -109.600 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.169 local terms energy: -52.369144 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -160.823289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.823289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.834678 (E_RNA) where: Base-Base interactions energy: -108.771 where: short stacking energy: -49.612 Base-Backbone interact. energy: 2.215 local terms energy: -54.277941 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -155.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.291251 (E_RNA) where: Base-Base interactions energy: -104.419 where: short stacking energy: -53.690 Base-Backbone interact. energy: 0.730 local terms energy: -51.602476 where: bonds (distance) C4'-P energy: -8.121 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -208.553514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.553514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.628674 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.039 local terms energy: -78.363689 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -199.544758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.544758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.592110 (E_RNA) where: Base-Base interactions energy: -128.800 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.119 local terms energy: -70.672846 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -205.241653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.241653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.911327 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -54.194 Base-Backbone interact. energy: 0.583 local terms energy: -62.857625 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -182.573255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.573255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.590261 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.217 local terms energy: -64.116529 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -193.483848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.717813 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.533 local terms energy: -65.991232 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -173.009208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.009208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.009208 (E_RNA) where: Base-Base interactions energy: -108.869 where: short stacking energy: -48.921 Base-Backbone interact. energy: -0.228 local terms energy: -63.911406 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -15.711 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -178.243337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.243337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.479475 (E_RNA) where: Base-Base interactions energy: -120.842 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.773 local terms energy: -56.864213 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -177.537254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.537254 (E_RNA) where: Base-Base interactions energy: -119.350 where: short stacking energy: -49.903 Base-Backbone interact. energy: -0.617 local terms energy: -57.570995 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -155.156619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.156619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.234962 (E_RNA) where: Base-Base interactions energy: -93.024 where: short stacking energy: -43.945 Base-Backbone interact. energy: -0.074 local terms energy: -62.136387 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -154.727506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.727506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.759429 (E_RNA) where: Base-Base interactions energy: -101.859 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.381 local terms energy: -52.520064 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -220.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.904409 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.003 local terms energy: -77.902292 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -212.042593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.042593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.181140 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.008 local terms energy: -80.013536 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -188.555672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.555672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.555672 (E_RNA) where: Base-Base interactions energy: -123.578 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.020 local terms energy: -64.957637 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -208.739724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.739724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.750614 (E_RNA) where: Base-Base interactions energy: -139.909 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.710 local terms energy: -68.131881 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -176.345134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.345134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.348779 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.151 local terms energy: -62.134238 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -194.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.404043 (E_RNA) where: Base-Base interactions energy: -131.636 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.056 local terms energy: -62.711787 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -179.271722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.271722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.383751 (E_RNA) where: Base-Base interactions energy: -121.492 where: short stacking energy: -50.494 Base-Backbone interact. energy: -0.455 local terms energy: -57.436779 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -155.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.193802 (E_RNA) where: Base-Base interactions energy: -107.170 where: short stacking energy: -45.175 Base-Backbone interact. energy: -0.024 local terms energy: -47.999608 where: bonds (distance) C4'-P energy: -5.012 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -146.490907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.490907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.490907 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -34.937 Base-Backbone interact. energy: -0.302 local terms energy: -55.784536 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -145.943918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.943918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.943918 (E_RNA) where: Base-Base interactions energy: -94.256 where: short stacking energy: -41.937 Base-Backbone interact. energy: 1.310 local terms energy: -52.998039 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -12.257 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: 181 Temperature: 0.900000 Total energy: -208.421655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.421655 (E_RNA) where: Base-Base interactions energy: -137.903 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.109 local terms energy: -70.409451 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -208.170338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.170338 (E_RNA) where: Base-Base interactions energy: -135.814 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.179 local terms energy: -72.177444 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -20.385 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: 181 Temperature: 1.000000 Total energy: -188.402229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.402229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.402229 (E_RNA) where: Base-Base interactions energy: -130.076 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.289 local terms energy: -58.037228 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -12.521 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: 181 Temperature: 1.050000 Total energy: -177.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.103875 (E_RNA) where: Base-Base interactions energy: -116.562 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.006 local terms energy: -60.535725 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -13.512 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: 181 Temperature: 1.100000 Total energy: -194.247987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.247987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.309997 (E_RNA) where: Base-Base interactions energy: -132.904 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.956 local terms energy: -60.449943 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -187.492729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.492729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.540748 (E_RNA) where: Base-Base interactions energy: -124.444 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.196 local terms energy: -63.900934 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -183.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.544372 (E_RNA) where: Base-Base interactions energy: -119.001 where: short stacking energy: -47.035 Base-Backbone interact. energy: -0.117 local terms energy: -64.426432 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -161.830057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.830057 (E_RNA) where: Base-Base interactions energy: -102.967 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.142 local terms energy: -58.720692 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -8.614 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -137.075491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.075491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.218423 (E_RNA) where: Base-Base interactions energy: -86.672 where: short stacking energy: -43.516 Base-Backbone interact. energy: -0.137 local terms energy: -50.408776 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -151.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636451 (E_RNA) where: Base-Base interactions energy: -98.595 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.270 local terms energy: -52.772320 where: bonds (distance) C4'-P energy: -10.105 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -7.293 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: 182 Temperature: 0.900000 Total energy: -199.817458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.817458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.817458 (E_RNA) where: Base-Base interactions energy: -130.567 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.117 local terms energy: -69.132666 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -187.696994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.696994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.703098 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -67.913 Base-Backbone interact. energy: -0.015 local terms energy: -66.105945 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -197.143054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.143054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.254915 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.054 local terms energy: -71.514875 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -178.615237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.615237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.615237 (E_RNA) where: Base-Base interactions energy: -116.364 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.242 local terms energy: -62.009783 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -193.849118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.865269 (E_RNA) where: Base-Base interactions energy: -135.128 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.115 local terms energy: -58.622977 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -183.311348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.311348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340155 (E_RNA) where: Base-Base interactions energy: -116.497 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.134 local terms energy: -66.709345 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -160.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.177315 (E_RNA) where: Base-Base interactions energy: -110.223 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.041 local terms energy: -50.912933 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -174.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.600156 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.003 local terms energy: -61.042246 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -159.525033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.525033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.525033 (E_RNA) where: Base-Base interactions energy: -100.940 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.365 local terms energy: -58.220219 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -9.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -116.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324276 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -30.636 Base-Backbone interact. energy: -0.146 local terms energy: -43.564581 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -198.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.728779 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.058 local terms energy: -74.489738 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -204.049704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.049704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.366093 (E_RNA) where: Base-Base interactions energy: -136.868 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.236 local terms energy: -67.262315 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -191.106172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.106172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.123124 (E_RNA) where: Base-Base interactions energy: -123.154 where: short stacking energy: -62.666 Base-Backbone interact. energy: -0.007 local terms energy: -67.961517 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -195.910643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.910643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.030104 (E_RNA) where: Base-Base interactions energy: -132.567 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.051 local terms energy: -63.411622 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -182.252863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.252863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301046 (E_RNA) where: Base-Base interactions energy: -116.830 where: short stacking energy: -54.065 Base-Backbone interact. energy: 0.212 local terms energy: -65.683091 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -172.818115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.818115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.867479 (E_RNA) where: Base-Base interactions energy: -104.662 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.000 local terms energy: -68.205288 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -167.701261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.701261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.769968 (E_RNA) where: Base-Base interactions energy: -111.539 where: short stacking energy: -39.829 Base-Backbone interact. energy: -0.240 local terms energy: -55.991401 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -147.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.121858 (E_RNA) where: Base-Base interactions energy: -101.314 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.441 local terms energy: -45.366822 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -173.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965243 (E_RNA) where: Base-Base interactions energy: -119.666 where: short stacking energy: -46.633 Base-Backbone interact. energy: 0.321 local terms energy: -54.619906 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -138.250607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.250607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.376669 (E_RNA) where: Base-Base interactions energy: -92.041 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.116 local terms energy: -46.219089 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -195.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.362041 (E_RNA) where: Base-Base interactions energy: -128.978 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.146 local terms energy: -66.238518 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -194.264107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.264107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.281746 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -53.869 Base-Backbone interact. energy: 0.012 local terms energy: -63.733955 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -182.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.691513 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.136 local terms energy: -51.840340 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -8.413 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: 184 Temperature: 1.050000 Total energy: -192.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988087 (E_RNA) where: Base-Base interactions energy: -128.921 where: short stacking energy: -62.753 Base-Backbone interact. energy: -0.008 local terms energy: -64.059786 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -16.144 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -157.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.132667 (E_RNA) where: Base-Base interactions energy: -99.750 where: short stacking energy: -42.731 Base-Backbone interact. energy: -0.110 local terms energy: -57.272668 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -164.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.140482 (E_RNA) where: Base-Base interactions energy: -104.963 where: short stacking energy: -48.760 Base-Backbone interact. energy: -0.335 local terms energy: -58.842747 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -173.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.241480 (E_RNA) where: Base-Base interactions energy: -114.047 where: short stacking energy: -43.143 Base-Backbone interact. energy: -0.170 local terms energy: -59.025033 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -155.279837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.279837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.318603 (E_RNA) where: Base-Base interactions energy: -99.231 where: short stacking energy: -44.462 Base-Backbone interact. energy: -0.125 local terms energy: -55.963041 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -168.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.504884 (E_RNA) where: Base-Base interactions energy: -110.185 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.092 local terms energy: -58.227203 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -154.400709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.400709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.544361 (E_RNA) where: Base-Base interactions energy: -94.940 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.089 local terms energy: -59.515320 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -197.584259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.584259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.584259 (E_RNA) where: Base-Base interactions energy: -125.066 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.015 local terms energy: -72.503534 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -198.146381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.146381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323350 (E_RNA) where: Base-Base interactions energy: -131.227 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.195 local terms energy: -66.901513 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -183.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.477520 (E_RNA) where: Base-Base interactions energy: -121.769 where: short stacking energy: -57.614 Base-Backbone interact. energy: 1.372 local terms energy: -63.080392 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -159.324457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.382113 (E_RNA) where: Base-Base interactions energy: -97.109 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.308 local terms energy: -61.965250 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -185.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.666758 (E_RNA) where: Base-Base interactions energy: -119.297 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.298 local terms energy: -66.071063 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -192.446837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.446837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.518628 (E_RNA) where: Base-Base interactions energy: -128.181 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.084 local terms energy: -64.254375 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -179.560818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.560818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.739008 (E_RNA) where: Base-Base interactions energy: -122.463 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.142 local terms energy: -57.133882 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -162.483946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.483946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.789981 (E_RNA) where: Base-Base interactions energy: -103.869 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.484 local terms energy: -58.437109 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -149.360029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.360029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712979 (E_RNA) where: Base-Base interactions energy: -99.836 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.767 local terms energy: -49.110835 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -144.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.513902 (E_RNA) where: Base-Base interactions energy: -91.154 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.090 local terms energy: -53.270339 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -197.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.883868 (E_RNA) where: Base-Base interactions energy: -123.130 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.001 local terms energy: -74.752424 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -193.966021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.966021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.121677 (E_RNA) where: Base-Base interactions energy: -122.303 where: short stacking energy: -61.765 Base-Backbone interact. energy: 0.049 local terms energy: -71.867829 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -180.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.772017 (E_RNA) where: Base-Base interactions energy: -127.309 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.220 local terms energy: -53.243269 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -178.215922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.215922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.215922 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.054 local terms energy: -64.018675 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.018 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -179.568098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.568098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720282 (E_RNA) where: Base-Base interactions energy: -119.662 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.136 local terms energy: -59.922773 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -180.033367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.033367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.033367 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.612 local terms energy: -61.332000 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -12.955 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: 186 Temperature: 1.200000 Total energy: -166.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.078703 (E_RNA) where: Base-Base interactions energy: -107.000 where: short stacking energy: -44.343 Base-Backbone interact. energy: 1.605 local terms energy: -60.683502 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -150.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.503945 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.098 local terms energy: -57.938756 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -149.651808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.773642 (E_RNA) where: Base-Base interactions energy: -112.467 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.506 local terms energy: -36.801070 where: bonds (distance) C4'-P energy: -5.826 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -156.996541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.996541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.113552 (E_RNA) where: Base-Base interactions energy: -94.860 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.034 local terms energy: -62.220035 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -198.520148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.520148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.520148 (E_RNA) where: Base-Base interactions energy: -126.654 where: short stacking energy: -65.149 Base-Backbone interact. energy: -0.076 local terms energy: -71.789931 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -196.473396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.473396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.601611 (E_RNA) where: Base-Base interactions energy: -127.980 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.159 local terms energy: -68.461954 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -188.226044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.226044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.245261 (E_RNA) where: Base-Base interactions energy: -128.985 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.399 local terms energy: -58.860565 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -196.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.190322 (E_RNA) where: Base-Base interactions energy: -131.909 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.201 local terms energy: -64.080302 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -16.258 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -177.053871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.053871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.233965 (E_RNA) where: Base-Base interactions energy: -114.169 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.026 local terms energy: -63.038911 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -8.455 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -175.136449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.136449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.136449 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.037 local terms energy: -57.648921 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -182.051770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.051770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.224282 (E_RNA) where: Base-Base interactions energy: -124.038 where: short stacking energy: -47.141 Base-Backbone interact. energy: -0.177 local terms energy: -58.010065 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -7.246 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -142.541551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.640175 (E_RNA) where: Base-Base interactions energy: -96.793 where: short stacking energy: -37.152 Base-Backbone interact. energy: -0.199 local terms energy: -45.648712 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -139.807663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.807663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.096521 (E_RNA) where: Base-Base interactions energy: -83.784 where: short stacking energy: -33.612 Base-Backbone interact. energy: -0.116 local terms energy: -56.196055 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -142.070056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.070056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.156532 (E_RNA) where: Base-Base interactions energy: -89.574 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.094 local terms energy: -52.488169 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -199.717507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.717507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.735964 (E_RNA) where: Base-Base interactions energy: -131.584 where: short stacking energy: -55.300 Base-Backbone interact. energy: -1.219 local terms energy: -66.933156 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -193.178093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.178093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183416 (E_RNA) where: Base-Base interactions energy: -124.522 where: short stacking energy: -57.903 Base-Backbone interact. energy: -0.536 local terms energy: -68.124811 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -196.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.285078 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.100 local terms energy: -67.810208 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -16.240 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: 188 Temperature: 1.050000 Total energy: -199.149671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.149671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.149671 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.332 local terms energy: -66.288145 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -188.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.280229 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.119 local terms energy: -57.936371 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -176.835291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.835291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.849962 (E_RNA) where: Base-Base interactions energy: -118.978 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.018 local terms energy: -57.853731 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -171.466245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.466245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.522465 (E_RNA) where: Base-Base interactions energy: -108.193 where: short stacking energy: -53.694 Base-Backbone interact. energy: -0.065 local terms energy: -63.264424 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -139.186817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.186817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.186817 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.187 local terms energy: -53.472915 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -7.179 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -150.175661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.175661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.200607 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.424 local terms energy: -53.978441 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -140.380068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.380068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.380068 (E_RNA) where: Base-Base interactions energy: -99.697 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.260 local terms energy: -40.422717 where: bonds (distance) C4'-P energy: -9.207 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.429 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -194.381633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.381633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.381633 (E_RNA) where: Base-Base interactions energy: -121.939 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.056 local terms energy: -72.386266 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -14.893 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -197.599810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.599810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.599810 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.138 local terms energy: -72.203908 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -191.866641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.866641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.866641 (E_RNA) where: Base-Base interactions energy: -128.085 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.168 local terms energy: -63.614327 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -12.350 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: 189 Temperature: 1.050000 Total energy: -187.315559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.315559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.315559 (E_RNA) where: Base-Base interactions energy: -120.987 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.059 local terms energy: -66.269167 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -190.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.091466 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -56.445 Base-Backbone interact. energy: 0.119 local terms energy: -58.795208 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -175.606142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.606142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.623394 (E_RNA) where: Base-Base interactions energy: -115.636 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.604 local terms energy: -59.383734 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -143.887110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.887110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.905635 (E_RNA) where: Base-Base interactions energy: -94.832 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.082 local terms energy: -48.992012 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -174.443240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.086203 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.011 local terms energy: -58.523413 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -160.565586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.565586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.711376 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -51.341 Base-Backbone interact. energy: -0.049 local terms energy: -50.070921 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -139.115256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.115256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.153498 (E_RNA) where: Base-Base interactions energy: -89.361 where: short stacking energy: -31.566 Base-Backbone interact. energy: -1.200 local terms energy: -48.592409 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -195.602026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.602026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.615791 (E_RNA) where: Base-Base interactions energy: -123.186 where: short stacking energy: -58.200 Base-Backbone interact. energy: 0.869 local terms energy: -73.298809 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -205.546055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.546055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.546055 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.285 local terms energy: -69.755332 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -202.766194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.766194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.766194 (E_RNA) where: Base-Base interactions energy: -132.636 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.174 local terms energy: -69.956673 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -202.128653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.128653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133481 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.278 local terms energy: -65.215502 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -189.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.053930 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.180 local terms energy: -57.767090 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -189.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.968145 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -49.487 Base-Backbone interact. energy: -0.207 local terms energy: -53.079140 where: bonds (distance) C4'-P energy: -8.462 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -182.340890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340890 (E_RNA) where: Base-Base interactions energy: -115.527 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.073 local terms energy: -66.741311 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -15.901 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -131.780490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.780490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.780490 (E_RNA) where: Base-Base interactions energy: -80.322 where: short stacking energy: -31.276 Base-Backbone interact. energy: -0.325 local terms energy: -51.134252 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -4.783 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -158.768929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.768929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.039294 (E_RNA) where: Base-Base interactions energy: -99.843 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.129 local terms energy: -59.067579 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -134.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.067053 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.052 local terms energy: -69.465450 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -200.144273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.144273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.197624 (E_RNA) where: Base-Base interactions energy: -142.359 where: short stacking energy: -62.530 Base-Backbone interact. energy: 0.837 local terms energy: -58.676063 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -203.500781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.500781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555803 (E_RNA) where: Base-Base interactions energy: -131.924 where: short stacking energy: -65.322 Base-Backbone interact. energy: -0.098 local terms energy: -71.533643 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -213.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447351 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.226 local terms energy: -69.708885 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -196.510341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.510341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630305 (E_RNA) where: Base-Base interactions energy: -131.880 where: short stacking energy: -51.055 Base-Backbone interact. energy: -0.311 local terms energy: -64.439153 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -189.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.594813 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -51.361 Base-Backbone interact. energy: 0.361 local terms energy: -64.876306 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -4.869 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -187.056014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.056014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.056014 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.088 local terms energy: -58.550554 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -164.719448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.726770 (E_RNA) where: Base-Base interactions energy: -105.516 where: short stacking energy: -49.665 Base-Backbone interact. energy: -0.002 local terms energy: -59.208421 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -160.590715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.590715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.597340 (E_RNA) where: Base-Base interactions energy: -99.890 where: short stacking energy: -45.392 Base-Backbone interact. energy: -0.313 local terms energy: -60.394354 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -147.272159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.272159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.519479 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -41.476 Base-Backbone interact. energy: 0.232 local terms energy: -54.201027 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -145.514000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.544985 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.150 local terms energy: -32.427269 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -4.861 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -207.472951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.472951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.472951 (E_RNA) where: Base-Base interactions energy: -136.101 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.014 local terms energy: -71.358378 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -206.968992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.968992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.975798 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -62.124 Base-Backbone interact. energy: 0.747 local terms energy: -66.186098 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -204.870762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.870762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.894208 (E_RNA) where: Base-Base interactions energy: -135.076 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.270 local terms energy: -69.548236 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -198.534690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.534690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.685579 (E_RNA) where: Base-Base interactions energy: -132.896 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.637 local terms energy: -65.152548 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -185.947960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.947960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.947960 (E_RNA) where: Base-Base interactions energy: -120.059 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.296 local terms energy: -65.593012 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -178.930115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.930115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.014896 (E_RNA) where: Base-Base interactions energy: -122.354 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.195 local terms energy: -56.465745 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -171.422869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.422869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.422869 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -48.324 Base-Backbone interact. energy: -0.160 local terms energy: -53.693380 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -166.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.414257 (E_RNA) where: Base-Base interactions energy: -113.202 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.098 local terms energy: -53.113974 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -9.862 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -157.654314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.654314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.654314 (E_RNA) where: Base-Base interactions energy: -102.031 where: short stacking energy: -46.443 Base-Backbone interact. energy: 0.118 local terms energy: -55.741283 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -12.031 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: 192 Temperature: 1.350000 Total energy: -119.646516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.646516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710272 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.683 local terms energy: -46.764451 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -203.110205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110205 (E_RNA) where: Base-Base interactions energy: -131.968 where: short stacking energy: -60.479 Base-Backbone interact. energy: -0.115 local terms energy: -71.026935 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -207.346565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415983 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.043 local terms energy: -65.821011 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -190.570857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.570857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570857 (E_RNA) where: Base-Base interactions energy: -129.638 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.093 local terms energy: -60.839923 where: bonds (distance) C4'-P energy: -8.300 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -191.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.304226 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.130 local terms energy: -67.611821 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -188.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.375530 (E_RNA) where: Base-Base interactions energy: -120.177 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.339 local terms energy: -67.859125 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -176.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.858192 (E_RNA) where: Base-Base interactions energy: -122.728 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.068 local terms energy: -54.062379 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -158.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.310407 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -47.458 Base-Backbone interact. energy: -0.386 local terms energy: -52.557354 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -4.701 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -154.478740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.478740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.489002 (E_RNA) where: Base-Base interactions energy: -103.262 where: short stacking energy: -44.677 Base-Backbone interact. energy: -0.441 local terms energy: -50.785796 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -152.450054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.450054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.457854 (E_RNA) where: Base-Base interactions energy: -107.340 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.024 local terms energy: -45.093746 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -2.399 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -133.148309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.229904 (E_RNA) where: Base-Base interactions energy: -96.327 where: short stacking energy: -24.591 Base-Backbone interact. energy: 0.505 local terms energy: -37.408186 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -2.681 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -201.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157415 (E_RNA) where: Base-Base interactions energy: -131.300 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.095 local terms energy: -69.762340 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -15.344 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -211.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.271476 (E_RNA) where: Base-Base interactions energy: -137.963 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.010 local terms energy: -73.298766 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -199.042652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.172217 (E_RNA) where: Base-Base interactions energy: -133.247 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.052 local terms energy: -65.873569 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -185.129288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129288 (E_RNA) where: Base-Base interactions energy: -123.658 where: short stacking energy: -45.868 Base-Backbone interact. energy: 0.105 local terms energy: -61.576166 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -8.726 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -195.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068696 (E_RNA) where: Base-Base interactions energy: -126.102 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.063 local terms energy: -68.904132 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -160.901685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.901685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954122 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.119 local terms energy: -58.168331 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -162.885533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.885533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.917228 (E_RNA) where: Base-Base interactions energy: -100.945 where: short stacking energy: -48.559 Base-Backbone interact. energy: -0.216 local terms energy: -61.756076 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -162.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.112602 (E_RNA) where: Base-Base interactions energy: -103.427 where: short stacking energy: -47.607 Base-Backbone interact. energy: 0.473 local terms energy: -59.159353 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -152.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.228032 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.056 local terms energy: -50.723569 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -120.730549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.793887 (E_RNA) where: Base-Base interactions energy: -73.140 where: short stacking energy: -31.540 Base-Backbone interact. energy: -0.267 local terms energy: -47.386799 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -207.794156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.794156 (E_RNA) where: Base-Base interactions energy: -136.882 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.019 local terms energy: -70.892862 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -17.042 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -206.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013646 (E_RNA) where: Base-Base interactions energy: -142.706 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.001 local terms energy: -63.306868 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -15.955 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -200.826401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.826401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.826401 (E_RNA) where: Base-Base interactions energy: -136.730 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.365 local terms energy: -63.731259 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -194.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.045469 (E_RNA) where: Base-Base interactions energy: -128.067 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.248 local terms energy: -65.730142 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -11.337 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -181.898734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.898734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.957738 (E_RNA) where: Base-Base interactions energy: -119.018 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.307 local terms energy: -62.632719 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -173.648174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.648174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.648174 (E_RNA) where: Base-Base interactions energy: -122.106 where: short stacking energy: -40.012 Base-Backbone interact. energy: 0.762 local terms energy: -52.303708 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -8.786 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -154.531568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.531568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.541972 (E_RNA) where: Base-Base interactions energy: -97.763 where: short stacking energy: -40.855 Base-Backbone interact. energy: -0.454 local terms energy: -56.324609 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -165.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.475182 (E_RNA) where: Base-Base interactions energy: -105.249 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.401 local terms energy: -59.825131 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -159.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.014019 (E_RNA) where: Base-Base interactions energy: -104.412 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.028 local terms energy: -55.574064 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -136.305310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.305310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.349143 (E_RNA) where: Base-Base interactions energy: -91.545 where: short stacking energy: -38.183 Base-Backbone interact. energy: 0.194 local terms energy: -44.997986 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -202.334565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373229 (E_RNA) where: Base-Base interactions energy: -139.147 where: short stacking energy: -61.874 Base-Backbone interact. energy: 0.343 local terms energy: -63.569010 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -203.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342100 (E_RNA) where: Base-Base interactions energy: -134.348 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.078 local terms energy: -69.915445 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -210.990410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.990410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.084482 (E_RNA) where: Base-Base interactions energy: -140.033 where: short stacking energy: -63.516 Base-Backbone interact. energy: -0.224 local terms energy: -70.828118 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -184.701202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.701202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.701202 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -50.579 Base-Backbone interact. energy: -0.173 local terms energy: -60.073591 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -185.542515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.542515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.709174 (E_RNA) where: Base-Base interactions energy: -123.104 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.201 local terms energy: -62.404389 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -167.009632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.009632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.072379 (E_RNA) where: Base-Base interactions energy: -104.453 where: short stacking energy: -52.281 Base-Backbone interact. energy: 0.542 local terms energy: -63.161491 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -173.584078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.584078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.610749 (E_RNA) where: Base-Base interactions energy: -113.051 where: short stacking energy: -51.247 Base-Backbone interact. energy: -0.588 local terms energy: -59.970896 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -132.099648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.099648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.110627 (E_RNA) where: Base-Base interactions energy: -85.418 where: short stacking energy: -32.775 Base-Backbone interact. energy: 0.652 local terms energy: -47.344903 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -126.930011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.930011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.930011 (E_RNA) where: Base-Base interactions energy: -77.439 where: short stacking energy: -41.721 Base-Backbone interact. energy: -0.038 local terms energy: -49.453643 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -6.876 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -144.774304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.911975 (E_RNA) where: Base-Base interactions energy: -101.192 where: short stacking energy: -40.250 Base-Backbone interact. energy: -0.613 local terms energy: -43.107738 where: bonds (distance) C4'-P energy: -7.459 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -212.302832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.302832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.337974 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.001 local terms energy: -78.553392 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -209.541197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.541197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.257351 (E_RNA) where: Base-Base interactions energy: -145.734 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.167 local terms energy: -64.356351 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -204.662365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.662365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.680951 (E_RNA) where: Base-Base interactions energy: -137.439 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.005 local terms energy: -67.237604 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -183.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.275648 (E_RNA) where: Base-Base interactions energy: -125.160 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.036 local terms energy: -58.079587 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -172.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.088029 (E_RNA) where: Base-Base interactions energy: -115.177 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.361 local terms energy: -57.549962 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -177.011325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.011325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.011325 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -52.665 Base-Backbone interact. energy: 0.749 local terms energy: -64.263674 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -139.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.970424 (E_RNA) where: Base-Base interactions energy: -85.380 where: short stacking energy: -41.352 Base-Backbone interact. energy: -0.276 local terms energy: -54.313741 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -151.706830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.706830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.738378 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.140 local terms energy: -43.321439 where: bonds (distance) C4'-P energy: -6.048 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -126.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.066792 (E_RNA) where: Base-Base interactions energy: -83.231 where: short stacking energy: -32.299 Base-Backbone interact. energy: 0.200 local terms energy: -44.036328 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -144.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.804637 (E_RNA) where: Base-Base interactions energy: -94.798 where: short stacking energy: -37.826 Base-Backbone interact. energy: -1.059 local terms energy: -48.948010 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -209.662522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050048 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.177 local terms energy: -57.565888 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -213.034989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034989 (E_RNA) where: Base-Base interactions energy: -133.521 where: short stacking energy: -70.260 Base-Backbone interact. energy: -0.015 local terms energy: -79.499776 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.526 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: 198 Temperature: 1.000000 Total energy: -207.323062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.323062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523897 (E_RNA) where: Base-Base interactions energy: -141.598 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.178 local terms energy: -65.747887 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -190.468272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.641586 (E_RNA) where: Base-Base interactions energy: -130.770 where: short stacking energy: -51.669 Base-Backbone interact. energy: -0.020 local terms energy: -59.852000 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -180.729579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.729579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.806541 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.176 local terms energy: -51.227846 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -190.180085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.180085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.180085 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.125 local terms energy: -56.341340 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -149.233239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.233239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.327566 (E_RNA) where: Base-Base interactions energy: -95.743 where: short stacking energy: -47.384 Base-Backbone interact. energy: -0.112 local terms energy: -53.471963 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -174.389676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.389676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.389676 (E_RNA) where: Base-Base interactions energy: -117.279 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.011 local terms energy: -57.099519 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -14.458 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: 198 Temperature: 1.300000 Total energy: -144.216846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.216846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.339852 (E_RNA) where: Base-Base interactions energy: -89.287 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.448 local terms energy: -54.605231 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -140.179803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.179803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.179803 (E_RNA) where: Base-Base interactions energy: -79.604 where: short stacking energy: -40.178 Base-Backbone interact. energy: -0.038 local terms energy: -60.537922 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -218.306505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.306505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.745742 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -59.032 Base-Backbone interact. energy: -0.264 local terms energy: -65.321553 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -203.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926816 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -58.512 Base-Backbone interact. energy: -0.199 local terms energy: -64.604081 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -194.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759665 (E_RNA) where: Base-Base interactions energy: -123.669 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.064 local terms energy: -71.026113 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -192.848740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.848740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.875815 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.001 local terms energy: -71.099785 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -189.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.517324 (E_RNA) where: Base-Base interactions energy: -127.464 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.030 local terms energy: -62.022819 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -12.668 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -184.196733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.196733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.391699 (E_RNA) where: Base-Base interactions energy: -122.678 where: short stacking energy: -51.850 Base-Backbone interact. energy: -0.071 local terms energy: -62.643540 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -152.798878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.798878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.798878 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.784 local terms energy: -61.327514 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -9.612 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -162.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.114886 (E_RNA) where: Base-Base interactions energy: -111.710 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.228 local terms energy: -50.177239 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -1.150 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -136.752154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.752154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.752154 (E_RNA) where: Base-Base interactions energy: -86.261 where: short stacking energy: -34.217 Base-Backbone interact. energy: 3.374 local terms energy: -53.864613 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -6.325 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: 199 Temperature: 1.350000 Total energy: -147.005141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.005141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.313704 (E_RNA) where: Base-Base interactions energy: -93.927 where: short stacking energy: -26.970 Base-Backbone interact. energy: -1.432 local terms energy: -51.954878 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -214.888625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.119763 (E_RNA) where: Base-Base interactions energy: -152.965 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.919 local terms energy: -61.236190 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -202.008329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.008329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.008329 (E_RNA) where: Base-Base interactions energy: -138.563 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.083 local terms energy: -63.362472 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -14.018 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -201.512527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512527 (E_RNA) where: Base-Base interactions energy: -136.625 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.006 local terms energy: -64.881109 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -16.373 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: 200 Temperature: 1.050000 Total energy: -185.344610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.344610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.404045 (E_RNA) where: Base-Base interactions energy: -120.226 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.153 local terms energy: -65.024977 where: bonds (distance) C4'-P energy: -9.202 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -189.506067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.506067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.520509 (E_RNA) where: Base-Base interactions energy: -125.018 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.193 local terms energy: -64.309665 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -177.897914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.897914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.901612 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.008 local terms energy: -57.069722 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -170.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.855768 (E_RNA) where: Base-Base interactions energy: -128.516 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.086 local terms energy: -42.254215 where: bonds (distance) C4'-P energy: -5.939 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -0.980 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -149.510473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.516198 (E_RNA) where: Base-Base interactions energy: -98.983 where: short stacking energy: -46.120 Base-Backbone interact. energy: 0.504 local terms energy: -51.037323 where: bonds (distance) C4'-P energy: -7.285 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -139.958019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.996865 (E_RNA) where: Base-Base interactions energy: -89.211 where: short stacking energy: -44.750 Base-Backbone interact. energy: 1.226 local terms energy: -52.011663 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -133.283058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.737024 (E_RNA) where: Base-Base interactions energy: -91.367 where: short stacking energy: -34.633 Base-Backbone interact. energy: 0.436 local terms energy: -42.805725 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: 0.234 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -224.795910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.795910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383339 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -68.807 Base-Backbone interact. energy: 0.947 local terms energy: -74.243434 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -199.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702767 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -51.562 Base-Backbone interact. energy: -0.251 local terms energy: -68.637114 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -14.378 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: 201 Temperature: 1.000000 Total energy: -196.619536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.619536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674714 (E_RNA) where: Base-Base interactions energy: -130.308 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.299 local terms energy: -66.067643 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -13.578 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -200.230886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.230886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.236106 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.189 local terms energy: -64.348343 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -171.984843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.984843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.988569 (E_RNA) where: Base-Base interactions energy: -112.244 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.081 local terms energy: -59.664182 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -174.080513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.360761 (E_RNA) where: Base-Base interactions energy: -111.247 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.098 local terms energy: -63.015040 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -175.809453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.809453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.831873 (E_RNA) where: Base-Base interactions energy: -114.049 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.407 local terms energy: -61.376424 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -173.243217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273473 (E_RNA) where: Base-Base interactions energy: -114.251 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.672 local terms energy: -58.349718 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -133.166862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.166862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.166862 (E_RNA) where: Base-Base interactions energy: -75.185 where: short stacking energy: -34.053 Base-Backbone interact. energy: -0.923 local terms energy: -57.059641 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -3.938 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -129.845725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.845725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847459 (E_RNA) where: Base-Base interactions energy: -85.040 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.977 local terms energy: -43.830323 where: bonds (distance) C4'-P energy: -3.998 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -210.262313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.262313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.862661 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.094 local terms energy: -71.056279 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -191.424604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.424604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.668003 (E_RNA) where: Base-Base interactions energy: -125.363 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.063 local terms energy: -66.241823 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -208.490456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.574076 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.110 local terms energy: -69.286230 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -189.962626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.962626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.015012 (E_RNA) where: Base-Base interactions energy: -123.079 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.131 local terms energy: -66.805373 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -202.269737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.269737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.269737 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.006 local terms energy: -72.975785 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -182.521751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.521751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.536146 (E_RNA) where: Base-Base interactions energy: -114.985 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.052 local terms energy: -67.499197 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -9.980 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -169.997648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.997648 (E_RNA) where: Base-Base interactions energy: -113.659 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.301 local terms energy: -56.037113 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -9.360 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -164.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.341767 (E_RNA) where: Base-Base interactions energy: -107.961 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.638 local terms energy: -55.742950 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -16.452 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -137.559389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.559389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.816754 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.064 local terms energy: -53.436231 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -130.096388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.096388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.250401 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.110 local terms energy: -47.412004 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -199.959732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.959732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.997241 (E_RNA) where: Base-Base interactions energy: -131.339 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.003 local terms energy: -68.655282 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -209.075518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075518 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.317 local terms energy: -67.323068 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -13.863 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -188.730271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.730271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.975065 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.868 local terms energy: -64.285464 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -205.586602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.586602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.866816 (E_RNA) where: Base-Base interactions energy: -135.264 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.003 local terms energy: -70.600300 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -171.928737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.129383 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.110 local terms energy: -57.631523 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -177.293873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.293873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.344933 (E_RNA) where: Base-Base interactions energy: -112.605 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.101 local terms energy: -64.639239 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -178.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.016534 (E_RNA) where: Base-Base interactions energy: -108.174 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.041 local terms energy: -69.801511 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -16.901 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -148.937697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.937697 (E_RNA) where: Base-Base interactions energy: -95.644 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.083 local terms energy: -53.211161 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -4.672 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -156.936018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.966567 (E_RNA) where: Base-Base interactions energy: -107.236 where: short stacking energy: -47.468 Base-Backbone interact. energy: -0.221 local terms energy: -49.509015 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -153.137727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.137727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.217606 (E_RNA) where: Base-Base interactions energy: -109.569 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.264 local terms energy: -43.384650 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -202.030161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.030161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.030161 (E_RNA) where: Base-Base interactions energy: -131.111 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.436 local terms energy: -70.482851 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -192.980901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.010925 (E_RNA) where: Base-Base interactions energy: -121.332 where: short stacking energy: -61.965 Base-Backbone interact. energy: -0.014 local terms energy: -71.664655 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -205.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.642074 (E_RNA) where: Base-Base interactions energy: -141.010 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.002 local terms energy: -64.629897 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -196.130786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.130786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.286638 (E_RNA) where: Base-Base interactions energy: -130.614 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.045 local terms energy: -65.627177 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -191.615222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.615222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.662630 (E_RNA) where: Base-Base interactions energy: -129.967 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.061 local terms energy: -61.634883 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -177.357855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.357855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.441049 (E_RNA) where: Base-Base interactions energy: -111.667 where: short stacking energy: -58.605 Base-Backbone interact. energy: -0.065 local terms energy: -65.709399 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -163.131141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.240624 (E_RNA) where: Base-Base interactions energy: -115.073 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.268 local terms energy: -47.900150 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -154.652598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.652598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.832441 (E_RNA) where: Base-Base interactions energy: -108.341 where: short stacking energy: -38.305 Base-Backbone interact. energy: -0.025 local terms energy: -46.465501 where: bonds (distance) C4'-P energy: -5.454 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -154.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.588059 (E_RNA) where: Base-Base interactions energy: -114.413 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.106 local terms energy: -40.068569 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -124.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.725984 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.237 local terms energy: -43.544051 where: bonds (distance) C4'-P energy: -8.113 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -200.399743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.399743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.404104 (E_RNA) where: Base-Base interactions energy: -130.838 where: short stacking energy: -66.254 Base-Backbone interact. energy: -0.000 local terms energy: -69.566434 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -206.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.874961 (E_RNA) where: Base-Base interactions energy: -134.734 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.049 local terms energy: -72.092573 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -190.266325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.266325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.362930 (E_RNA) where: Base-Base interactions energy: -121.525 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.014 local terms energy: -68.824003 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -189.109625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.109625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.342543 (E_RNA) where: Base-Base interactions energy: -132.118 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.545 local terms energy: -56.679058 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -185.561225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.561225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.733821 (E_RNA) where: Base-Base interactions energy: -121.351 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.002 local terms energy: -64.380574 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -177.520445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.520445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.563022 (E_RNA) where: Base-Base interactions energy: -121.334 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.219 local terms energy: -56.009980 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -161.370986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.370986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.489974 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -47.870 Base-Backbone interact. energy: -0.020 local terms energy: -54.626994 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -142.260624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.260624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.271741 (E_RNA) where: Base-Base interactions energy: -84.604 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.249 local terms energy: -57.418567 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -152.236585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.236585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.340503 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.092 local terms energy: -57.926420 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -143.629596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.629596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.894880 (E_RNA) where: Base-Base interactions energy: -87.252 where: short stacking energy: -44.257 Base-Backbone interact. energy: -0.366 local terms energy: -56.277231 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -212.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.131379 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.177 local terms energy: -65.306609 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -16.242 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -202.253795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253795 (E_RNA) where: Base-Base interactions energy: -124.922 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.001 local terms energy: -77.330810 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -196.083186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.083186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.083186 (E_RNA) where: Base-Base interactions energy: -124.346 where: short stacking energy: -59.079 Base-Backbone interact. energy: 1.644 local terms energy: -73.381184 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -186.137976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.137976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.224208 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.089 local terms energy: -59.183732 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -176.468390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.468390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.479555 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -51.718 Base-Backbone interact. energy: 0.450 local terms energy: -56.747227 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -169.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.581804 (E_RNA) where: Base-Base interactions energy: -110.346 where: short stacking energy: -47.156 Base-Backbone interact. energy: 0.730 local terms energy: -59.966094 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -11.422 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -152.869744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379588 (E_RNA) where: Base-Base interactions energy: -97.152 where: short stacking energy: -39.641 Base-Backbone interact. energy: 0.527 local terms energy: -56.754964 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -145.982197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.982197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.982197 (E_RNA) where: Base-Base interactions energy: -89.354 where: short stacking energy: -44.934 Base-Backbone interact. energy: -0.453 local terms energy: -56.175153 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -6.893 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: 206 Temperature: 1.300000 Total energy: -149.837468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.837468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.870753 (E_RNA) where: Base-Base interactions energy: -102.158 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.182 local terms energy: -47.529819 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -144.216970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.216970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.261000 (E_RNA) where: Base-Base interactions energy: -101.020 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.566 local terms energy: -42.674652 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -214.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574700 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.424 local terms energy: -68.187402 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -199.480026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.480026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.480026 (E_RNA) where: Base-Base interactions energy: -126.095 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.029 local terms energy: -73.356065 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -188.528568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.528568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.528568 (E_RNA) where: Base-Base interactions energy: -120.354 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.206 local terms energy: -67.968752 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -189.289532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.289532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.289532 (E_RNA) where: Base-Base interactions energy: -123.969 where: short stacking energy: -54.400 Base-Backbone interact. energy: -0.360 local terms energy: -64.960617 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -17.123 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -180.742004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.742004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.742004 (E_RNA) where: Base-Base interactions energy: -120.060 where: short stacking energy: -48.844 Base-Backbone interact. energy: -0.240 local terms energy: -60.442239 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -181.039120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.039120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.354604 (E_RNA) where: Base-Base interactions energy: -121.130 where: short stacking energy: -48.305 Base-Backbone interact. energy: -0.201 local terms energy: -60.022898 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -167.206882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.206882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.225228 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.016 local terms energy: -51.002690 where: bonds (distance) C4'-P energy: -7.475 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -136.799527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.799527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.836782 (E_RNA) where: Base-Base interactions energy: -83.528 where: short stacking energy: -43.073 Base-Backbone interact. energy: 0.594 local terms energy: -53.902057 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -163.560801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.560801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.737213 (E_RNA) where: Base-Base interactions energy: -96.123 where: short stacking energy: -38.877 Base-Backbone interact. energy: 0.486 local terms energy: -68.099976 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -147.835121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.835121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.887871 (E_RNA) where: Base-Base interactions energy: -89.871 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.306 local terms energy: -57.710186 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -203.256172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.256172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.256172 (E_RNA) where: Base-Base interactions energy: -132.113 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.001 local terms energy: -71.141655 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -206.281454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.281454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.368005 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.179 local terms energy: -67.782783 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -198.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036073 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -67.472 Base-Backbone interact. energy: 1.565 local terms energy: -69.085852 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -197.601114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839091 (E_RNA) where: Base-Base interactions energy: -138.142 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.500 local terms energy: -59.197282 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -173.925211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.925211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.955837 (E_RNA) where: Base-Base interactions energy: -103.517 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.045 local terms energy: -70.394117 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -191.570964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.570964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.226111 (E_RNA) where: Base-Base interactions energy: -131.031 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.414 local terms energy: -60.781341 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -161.056332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.056332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.056332 (E_RNA) where: Base-Base interactions energy: -98.271 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.485 local terms energy: -62.300301 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -11.038 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -156.345476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.345476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.590812 (E_RNA) where: Base-Base interactions energy: -102.522 where: short stacking energy: -51.789 Base-Backbone interact. energy: -0.151 local terms energy: -53.918018 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -169.599778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.599778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.599778 (E_RNA) where: Base-Base interactions energy: -123.606 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.331 local terms energy: -45.663009 where: bonds (distance) C4'-P energy: -6.117 bonds (distance) P-C4' energy: -5.865 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -144.216705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.216705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.263043 (E_RNA) where: Base-Base interactions energy: -91.128 where: short stacking energy: -46.924 Base-Backbone interact. energy: 0.682 local terms energy: -53.817240 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -196.123196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.123196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.123196 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.427 local terms energy: -67.793574 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -194.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.485578 (E_RNA) where: Base-Base interactions energy: -126.067 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.252 local terms energy: -68.166516 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -194.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.972740 (E_RNA) where: Base-Base interactions energy: -123.594 where: short stacking energy: -45.159 Base-Backbone interact. energy: 0.932 local terms energy: -72.310499 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -196.412607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.412607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.452263 (E_RNA) where: Base-Base interactions energy: -130.616 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.023 local terms energy: -65.812598 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -191.404498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.733487 (E_RNA) where: Base-Base interactions energy: -128.287 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.008 local terms energy: -63.438596 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -177.453770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.453770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664300 (E_RNA) where: Base-Base interactions energy: -118.380 where: short stacking energy: -46.248 Base-Backbone interact. energy: -0.146 local terms energy: -59.138040 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -181.275259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.275259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.338040 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.468 local terms energy: -54.811780 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -9.868 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -168.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.223997 (E_RNA) where: Base-Base interactions energy: -117.325 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.033 local terms energy: -50.866516 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -151.904039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.904039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.904039 (E_RNA) where: Base-Base interactions energy: -105.550 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.178 local terms energy: -46.176594 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -149.658732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.658732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.676468 (E_RNA) where: Base-Base interactions energy: -98.266 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.404 local terms energy: -51.006378 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -207.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199831 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -56.942 Base-Backbone interact. energy: -0.174 local terms energy: -67.639384 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -12.757 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -187.812659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.812659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.812659 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.014 local terms energy: -63.253745 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -189.322885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.322885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.322885 (E_RNA) where: Base-Base interactions energy: -117.371 where: short stacking energy: -52.065 Base-Backbone interact. energy: -0.120 local terms energy: -71.831520 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -15.348 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -199.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.033371 (E_RNA) where: Base-Base interactions energy: -136.317 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.348 local terms energy: -63.368796 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -181.797630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.797630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.872241 (E_RNA) where: Base-Base interactions energy: -117.112 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.112 local terms energy: -64.648814 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -188.878842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.878842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.878842 (E_RNA) where: Base-Base interactions energy: -123.077 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.020 local terms energy: -65.781733 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -15.752 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -177.052340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.052340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.156822 (E_RNA) where: Base-Base interactions energy: -120.446 where: short stacking energy: -49.369 Base-Backbone interact. energy: -0.224 local terms energy: -56.486404 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -171.513324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.513324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.646505 (E_RNA) where: Base-Base interactions energy: -113.003 where: short stacking energy: -44.995 Base-Backbone interact. energy: 1.060 local terms energy: -59.703375 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -142.876911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.876911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.911875 (E_RNA) where: Base-Base interactions energy: -86.164 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.017 local terms energy: -56.731302 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -146.192392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.192392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.192392 (E_RNA) where: Base-Base interactions energy: -96.215 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.346 local terms energy: -49.631427 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -208.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.219976 (E_RNA) where: Base-Base interactions energy: -144.210 where: short stacking energy: -57.021 Base-Backbone interact. energy: -0.263 local terms energy: -63.746973 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -194.404482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.404482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.545910 (E_RNA) where: Base-Base interactions energy: -120.366 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.019 local terms energy: -74.160508 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -213.620562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.620562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.665334 (E_RNA) where: Base-Base interactions energy: -139.340 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.456 local terms energy: -73.869344 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -187.270813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.270813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.292859 (E_RNA) where: Base-Base interactions energy: -130.531 where: short stacking energy: -49.790 Base-Backbone interact. energy: -0.092 local terms energy: -56.670686 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -177.622715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.622715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.622715 (E_RNA) where: Base-Base interactions energy: -118.038 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.094 local terms energy: -59.490681 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -184.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.504600 (E_RNA) where: Base-Base interactions energy: -130.313 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.474 local terms energy: -53.717750 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -9.783 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -160.148768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.150020 (E_RNA) where: Base-Base interactions energy: -109.554 where: short stacking energy: -47.926 Base-Backbone interact. energy: 0.133 local terms energy: -50.729281 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -172.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.838410 (E_RNA) where: Base-Base interactions energy: -111.803 where: short stacking energy: -43.968 Base-Backbone interact. energy: -1.389 local terms energy: -59.646532 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -7.956 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: 211 Temperature: 1.300000 Total energy: -152.630641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.630641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.636314 (E_RNA) where: Base-Base interactions energy: -99.506 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.721 local terms energy: -52.408799 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -148.633917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.633917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.755130 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -50.912 Base-Backbone interact. energy: -0.064 local terms energy: -47.448550 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -197.978957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978957 (E_RNA) where: Base-Base interactions energy: -123.982 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.031 local terms energy: -73.966075 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -207.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735391 (E_RNA) where: Base-Base interactions energy: -141.486 where: short stacking energy: -56.999 Base-Backbone interact. energy: 1.668 local terms energy: -67.917407 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -202.659206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.659206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.659206 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -57.821 Base-Backbone interact. energy: 0.707 local terms energy: -65.286266 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -14.814 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: 212 Temperature: 1.050000 Total energy: -193.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.114903 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.004 local terms energy: -69.860565 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -176.101151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.101151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.129020 (E_RNA) where: Base-Base interactions energy: -121.274 where: short stacking energy: -42.684 Base-Backbone interact. energy: -0.159 local terms energy: -54.695891 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -166.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433926 (E_RNA) where: Base-Base interactions energy: -108.878 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.377 local terms energy: -57.178650 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -163.237976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.237976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.272356 (E_RNA) where: Base-Base interactions energy: -104.781 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.154 local terms energy: -58.337578 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -164.815700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.815700 (E_RNA) where: Base-Base interactions energy: -104.033 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.006 local terms energy: -60.777158 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -168.357834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.357834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.564667 (E_RNA) where: Base-Base interactions energy: -107.813 where: short stacking energy: -40.781 Base-Backbone interact. energy: -0.333 local terms energy: -60.418781 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -141.605310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.605310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.656453 (E_RNA) where: Base-Base interactions energy: -90.764 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.230 local terms energy: -50.662325 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -196.726588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.726588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.726588 (E_RNA) where: Base-Base interactions energy: -124.740 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.065 local terms energy: -71.921538 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -199.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.529204 (E_RNA) where: Base-Base interactions energy: -137.526 where: short stacking energy: -57.111 Base-Backbone interact. energy: -0.175 local terms energy: -61.828518 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -193.215127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.215127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.247304 (E_RNA) where: Base-Base interactions energy: -123.085 where: short stacking energy: -59.369 Base-Backbone interact. energy: -0.042 local terms energy: -70.120411 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -200.805634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.805634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.883293 (E_RNA) where: Base-Base interactions energy: -137.866 where: short stacking energy: -57.965 Base-Backbone interact. energy: -0.201 local terms energy: -62.816302 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -178.730390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730390 (E_RNA) where: Base-Base interactions energy: -121.911 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.011 local terms energy: -56.808927 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.754 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: 213 Temperature: 1.150000 Total energy: -173.848136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.848136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.848136 (E_RNA) where: Base-Base interactions energy: -111.565 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.356 local terms energy: -61.926827 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -11.962 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -164.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.724336 (E_RNA) where: Base-Base interactions energy: -109.877 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.132 local terms energy: -54.715095 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -168.223836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.310115 (E_RNA) where: Base-Base interactions energy: -107.063 where: short stacking energy: -45.859 Base-Backbone interact. energy: 0.397 local terms energy: -61.644289 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -145.436482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.436482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.477864 (E_RNA) where: Base-Base interactions energy: -91.562 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.172 local terms energy: -53.743790 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -153.323214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.323214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.341617 (E_RNA) where: Base-Base interactions energy: -99.350 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.002 local terms energy: -53.989816 where: bonds (distance) C4'-P energy: -3.782 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -209.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.887875 (E_RNA) where: Base-Base interactions energy: -143.009 where: short stacking energy: -59.032 Base-Backbone interact. energy: 0.161 local terms energy: -67.040196 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -14.686 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -199.895695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.895695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.905583 (E_RNA) where: Base-Base interactions energy: -130.978 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.004 local terms energy: -68.924449 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -207.621412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.621412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621412 (E_RNA) where: Base-Base interactions energy: -142.470 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.128 local terms energy: -65.022983 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -11.928 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -199.115789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.115789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.550832 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.007 local terms energy: -68.448421 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -197.140541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.224940 (E_RNA) where: Base-Base interactions energy: -131.449 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.553 local terms energy: -65.222869 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -183.226845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.226845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.446772 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -46.983 Base-Backbone interact. energy: -0.254 local terms energy: -54.234485 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -179.582251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.582251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.582251 (E_RNA) where: Base-Base interactions energy: -118.972 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.044 local terms energy: -60.565986 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -14.496 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -150.794217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.085107 (E_RNA) where: Base-Base interactions energy: -82.981 where: short stacking energy: -36.482 Base-Backbone interact. energy: -0.010 local terms energy: -68.093250 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -144.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.066687 (E_RNA) where: Base-Base interactions energy: -87.283 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.105 local terms energy: -56.678202 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -152.412370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.412370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.430567 (E_RNA) where: Base-Base interactions energy: -98.353 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.300 local terms energy: -53.778185 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -208.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.746431 (E_RNA) where: Base-Base interactions energy: -142.973 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.043 local terms energy: -65.730313 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -216.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.235183 (E_RNA) where: Base-Base interactions energy: -147.470 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.482 local terms energy: -68.282992 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -198.163193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.163193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.202727 (E_RNA) where: Base-Base interactions energy: -123.738 where: short stacking energy: -63.856 Base-Backbone interact. energy: 0.104 local terms energy: -74.568781 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -207.487125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.734528 (E_RNA) where: Base-Base interactions energy: -133.739 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.002 local terms energy: -73.993522 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -180.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752649 (E_RNA) where: Base-Base interactions energy: -119.370 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.286 local terms energy: -61.096786 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -169.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.501628 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.005 local terms energy: -66.210581 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -175.406442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.406442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.449205 (E_RNA) where: Base-Base interactions energy: -112.615 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.009 local terms energy: -62.825751 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -153.426400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.426400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.426400 (E_RNA) where: Base-Base interactions energy: -99.005 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.076 local terms energy: -54.345301 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -2.734 tors. eta vs tors. theta energy: -11.213 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: 215 Temperature: 1.300000 Total energy: -181.113851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.113851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.410897 (E_RNA) where: Base-Base interactions energy: -120.655 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.023 local terms energy: -60.733009 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -145.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.350440 (E_RNA) where: Base-Base interactions energy: -90.276 where: short stacking energy: -33.694 Base-Backbone interact. energy: -0.203 local terms energy: -54.870864 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -213.301166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.301166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316299 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -54.434 Base-Backbone interact. energy: -0.216 local terms energy: -62.342395 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -204.723037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.723037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.777219 (E_RNA) where: Base-Base interactions energy: -135.550 where: short stacking energy: -59.331 Base-Backbone interact. energy: 0.696 local terms energy: -69.923277 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -193.034416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.034416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.082194 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.040 local terms energy: -70.855680 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -192.954811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.954811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954811 (E_RNA) where: Base-Base interactions energy: -126.448 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.877 local terms energy: -65.630103 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -16.832 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: 216 Temperature: 1.100000 Total energy: -172.218131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.218131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.340815 (E_RNA) where: Base-Base interactions energy: -115.359 where: short stacking energy: -52.465 Base-Backbone interact. energy: -1.306 local terms energy: -55.675572 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -187.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.095903 (E_RNA) where: Base-Base interactions energy: -120.738 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.440 local terms energy: -65.917118 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -12.443 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -165.064364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.064364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.103652 (E_RNA) where: Base-Base interactions energy: -102.459 where: short stacking energy: -40.293 Base-Backbone interact. energy: -1.078 local terms energy: -61.566824 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -142.994484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.994484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.002389 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -39.059 Base-Backbone interact. energy: 0.089 local terms energy: -54.768014 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -160.797988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.797988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.938957 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.005 local terms energy: -51.935293 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -151.140279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.140279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.380919 (E_RNA) where: Base-Base interactions energy: -95.530 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.105 local terms energy: -55.745580 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -211.761689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.761689 (E_RNA) where: Base-Base interactions energy: -144.945 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.068 local terms energy: -66.749248 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -210.470844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504125 (E_RNA) where: Base-Base interactions energy: -139.056 where: short stacking energy: -60.626 Base-Backbone interact. energy: -0.130 local terms energy: -71.318685 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -177.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.675695 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -52.400 Base-Backbone interact. energy: -0.253 local terms energy: -65.279269 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -174.929645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.929645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.042310 (E_RNA) where: Base-Base interactions energy: -114.522 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.038 local terms energy: -60.482580 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -187.231113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.272651 (E_RNA) where: Base-Base interactions energy: -121.417 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.114 local terms energy: -65.741729 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -194.667887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.700377 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -57.641 Base-Backbone interact. energy: -0.086 local terms energy: -69.479775 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -180.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588764 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.253 local terms energy: -59.290504 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -169.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.877961 (E_RNA) where: Base-Base interactions energy: -114.709 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.446 local terms energy: -54.723584 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -4.746 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -159.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.593359 (E_RNA) where: Base-Base interactions energy: -96.218 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.006 local terms energy: -63.369468 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -159.045019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.045019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.181908 (E_RNA) where: Base-Base interactions energy: -107.802 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.318 local terms energy: -51.062301 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -207.893573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.893573 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.007 local terms energy: -63.239094 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -16.533 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -218.307756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.307756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.550526 (E_RNA) where: Base-Base interactions energy: -151.423 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.470 local terms energy: -66.657698 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -185.327029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.327029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.373086 (E_RNA) where: Base-Base interactions energy: -130.429 where: short stacking energy: -58.187 Base-Backbone interact. energy: -0.554 local terms energy: -54.390921 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -181.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.491450 (E_RNA) where: Base-Base interactions energy: -126.424 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.164 local terms energy: -54.903707 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -198.728177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.728177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.886057 (E_RNA) where: Base-Base interactions energy: -127.597 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.098 local terms energy: -71.190865 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -169.677407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.677407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.692949 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.034 local terms energy: -56.872652 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -170.670732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.685384 (E_RNA) where: Base-Base interactions energy: -112.481 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.022 local terms energy: -58.182959 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -153.486192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.486192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.486192 (E_RNA) where: Base-Base interactions energy: -101.972 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.174 local terms energy: -51.340741 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -13.396 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -150.966042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.966042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.987276 (E_RNA) where: Base-Base interactions energy: -103.607 where: short stacking energy: -37.470 Base-Backbone interact. energy: -0.122 local terms energy: -47.257713 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -132.696452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.696452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.728742 (E_RNA) where: Base-Base interactions energy: -83.768 where: short stacking energy: -34.565 Base-Backbone interact. energy: -0.146 local terms energy: -48.814291 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -214.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493838 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.126 local terms energy: -68.220600 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -211.065636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.114952 (E_RNA) where: Base-Base interactions energy: -148.177 where: short stacking energy: -53.261 Base-Backbone interact. energy: -0.399 local terms energy: -62.538620 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -183.414288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.414288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.637464 (E_RNA) where: Base-Base interactions energy: -121.099 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.078 local terms energy: -62.461114 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -198.085195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.085195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.087233 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.584 local terms energy: -67.640217 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -198.649438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.649438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.649438 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.790 local terms energy: -68.299743 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -181.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519551 (E_RNA) where: Base-Base interactions energy: -120.755 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.034 local terms energy: -60.731079 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -15.931 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -155.104228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.104228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.215553 (E_RNA) where: Base-Base interactions energy: -106.744 where: short stacking energy: -45.372 Base-Backbone interact. energy: -1.037 local terms energy: -47.434434 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -165.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.233954 (E_RNA) where: Base-Base interactions energy: -109.865 where: short stacking energy: -53.593 Base-Backbone interact. energy: 1.133 local terms energy: -56.502461 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -8.738 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -156.227742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.227742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.299640 (E_RNA) where: Base-Base interactions energy: -100.456 where: short stacking energy: -42.991 Base-Backbone interact. energy: -0.885 local terms energy: -54.958832 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -123.905851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.905851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.933330 (E_RNA) where: Base-Base interactions energy: -80.032 where: short stacking energy: -37.452 Base-Backbone interact. energy: 0.551 local terms energy: -44.452380 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -222.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.400030 (E_RNA) where: Base-Base interactions energy: -151.418 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.791 local terms energy: -70.191050 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -208.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116458 (E_RNA) where: Base-Base interactions energy: -137.399 where: short stacking energy: -63.691 Base-Backbone interact. energy: 0.119 local terms energy: -70.836610 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -190.197752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.197752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.450725 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.341 local terms energy: -64.047530 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -195.776581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917193 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.087 local terms energy: -63.382830 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -195.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.503462 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.369 local terms energy: -63.338860 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -163.210845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.210845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.226886 (E_RNA) where: Base-Base interactions energy: -112.502 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.436 local terms energy: -50.288964 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -159.268807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.282285 (E_RNA) where: Base-Base interactions energy: -106.124 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.211 local terms energy: -52.947735 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -151.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582925 (E_RNA) where: Base-Base interactions energy: -92.059 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.288 local terms energy: -59.236312 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -159.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.648186 (E_RNA) where: Base-Base interactions energy: -110.794 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.901 local terms energy: -47.952861 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -135.761795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.761795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.772116 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.256 local terms energy: -49.237381 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -218.996243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.996243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033187 (E_RNA) where: Base-Base interactions energy: -150.919 where: short stacking energy: -56.516 Base-Backbone interact. energy: -0.315 local terms energy: -67.799734 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -11.621 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -199.949479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.949479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.021838 (E_RNA) where: Base-Base interactions energy: -130.937 where: short stacking energy: -67.847 Base-Backbone interact. energy: -0.736 local terms energy: -68.348518 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -198.301912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309533 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.258 local terms energy: -60.046928 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -197.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.305340 (E_RNA) where: Base-Base interactions energy: -139.769 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.415 local terms energy: -57.120665 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -169.711422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.711422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.711422 (E_RNA) where: Base-Base interactions energy: -116.095 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.174 local terms energy: -53.442896 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -3.722 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: 221 Temperature: 1.150000 Total energy: -181.225402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.225402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432892 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.181 local terms energy: -57.849323 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -163.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.297549 (E_RNA) where: Base-Base interactions energy: -112.498 where: short stacking energy: -49.803 Base-Backbone interact. energy: -0.157 local terms energy: -50.642661 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -131.403038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.403038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.469150 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.214 local terms energy: -47.931753 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -4.532 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -146.393123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.393123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.393123 (E_RNA) where: Base-Base interactions energy: -92.143 where: short stacking energy: -35.371 Base-Backbone interact. energy: 0.540 local terms energy: -54.790197 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -128.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.300071 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -39.773 Base-Backbone interact. energy: -0.410 local terms energy: -40.629393 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -8.114 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -207.885286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947590 (E_RNA) where: Base-Base interactions energy: -130.817 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.005 local terms energy: -77.125534 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -222.078629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.087297 (E_RNA) where: Base-Base interactions energy: -149.140 where: short stacking energy: -54.189 Base-Backbone interact. energy: -1.205 local terms energy: -71.742186 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -193.918435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.918435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989097 (E_RNA) where: Base-Base interactions energy: -125.985 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.252 local terms energy: -67.752175 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -184.721435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.721435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.773129 (E_RNA) where: Base-Base interactions energy: -120.674 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.003 local terms energy: -64.095826 where: bonds (distance) C4'-P energy: -8.321 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -176.559969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.559969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.690087 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.004 local terms energy: -60.094766 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -180.980336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.980336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.510157 (E_RNA) where: Base-Base interactions energy: -120.441 where: short stacking energy: -49.063 Base-Backbone interact. energy: -0.017 local terms energy: -61.051643 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -167.355447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.355447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.513332 (E_RNA) where: Base-Base interactions energy: -110.141 where: short stacking energy: -40.001 Base-Backbone interact. energy: -0.041 local terms energy: -57.330901 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -134.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.750665 (E_RNA) where: Base-Base interactions energy: -81.519 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.341 local terms energy: -52.891205 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -2.459 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -143.307118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.307118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.434993 (E_RNA) where: Base-Base interactions energy: -95.304 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.070 local terms energy: -48.060503 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -144.201448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.201448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.283031 (E_RNA) where: Base-Base interactions energy: -98.478 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.015 local terms energy: -45.789920 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -202.282373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.282373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.366973 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.903 local terms energy: -66.946400 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -214.736117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736117 (E_RNA) where: Base-Base interactions energy: -142.630 where: short stacking energy: -55.424 Base-Backbone interact. energy: -0.370 local terms energy: -71.735512 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -15.739 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: 223 Temperature: 1.000000 Total energy: -191.800810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.878250 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -56.791 Base-Backbone interact. energy: 0.383 local terms energy: -68.054627 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -189.526151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.526151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.526151 (E_RNA) where: Base-Base interactions energy: -128.001 where: short stacking energy: -55.039 Base-Backbone interact. energy: -0.023 local terms energy: -61.502418 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -15.576 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: 223 Temperature: 1.100000 Total energy: -183.703562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.703562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747001 (E_RNA) where: Base-Base interactions energy: -120.468 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.047 local terms energy: -63.231969 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -161.508338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.508338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.555264 (E_RNA) where: Base-Base interactions energy: -106.182 where: short stacking energy: -41.175 Base-Backbone interact. energy: -0.166 local terms energy: -55.207250 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -185.446051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.913782 (E_RNA) where: Base-Base interactions energy: -124.253 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.243 local terms energy: -61.417439 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -145.049955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245279 (E_RNA) where: Base-Base interactions energy: -97.682 where: short stacking energy: -42.499 Base-Backbone interact. energy: -1.002 local terms energy: -46.561985 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -2.188 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -171.686423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.686423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.744183 (E_RNA) where: Base-Base interactions energy: -110.815 where: short stacking energy: -45.931 Base-Backbone interact. energy: -0.003 local terms energy: -60.926073 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -133.060004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.060004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.276275 (E_RNA) where: Base-Base interactions energy: -78.542 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.503 local terms energy: -54.231157 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -220.822349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.828722 (E_RNA) where: Base-Base interactions energy: -146.133 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.189 local terms energy: -74.507287 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -204.541694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.541694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.542263 (E_RNA) where: Base-Base interactions energy: -138.121 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.309 local terms energy: -66.112427 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -196.651755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.651755 (E_RNA) where: Base-Base interactions energy: -138.109 where: short stacking energy: -71.730 Base-Backbone interact. energy: -0.026 local terms energy: -58.516693 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -12.897 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: 224 Temperature: 1.050000 Total energy: -183.539866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.539866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.539866 (E_RNA) where: Base-Base interactions energy: -122.274 where: short stacking energy: -54.978 Base-Backbone interact. energy: -0.103 local terms energy: -61.162964 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -10.839 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -177.324154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.324154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.324154 (E_RNA) where: Base-Base interactions energy: -123.173 where: short stacking energy: -57.176 Base-Backbone interact. energy: 1.863 local terms energy: -56.013652 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -173.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.230307 (E_RNA) where: Base-Base interactions energy: -111.198 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.002 local terms energy: -62.030800 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -15.202 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: 224 Temperature: 1.200000 Total energy: -172.954776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.954776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.959276 (E_RNA) where: Base-Base interactions energy: -111.592 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.573 local terms energy: -60.793789 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -156.316049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.316049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.444710 (E_RNA) where: Base-Base interactions energy: -110.741 where: short stacking energy: -36.975 Base-Backbone interact. energy: 1.372 local terms energy: -47.075963 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -135.923645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.923645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.222746 (E_RNA) where: Base-Base interactions energy: -78.957 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.171 local terms energy: -57.095126 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -146.811521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.811521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.864080 (E_RNA) where: Base-Base interactions energy: -97.180 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.010 local terms energy: -49.673581 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -228.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.185601 (E_RNA) where: Base-Base interactions energy: -157.768 where: short stacking energy: -59.193 Base-Backbone interact. energy: -1.376 local terms energy: -69.041287 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -203.213093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.213093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.274293 (E_RNA) where: Base-Base interactions energy: -138.710 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.005 local terms energy: -64.559509 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -199.133229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.133229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441973 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -59.356 Base-Backbone interact. energy: -0.652 local terms energy: -54.492780 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -190.945670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.945670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.957892 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -57.276 Base-Backbone interact. energy: -0.013 local terms energy: -62.872075 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -183.964118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.964118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.964118 (E_RNA) where: Base-Base interactions energy: -120.755 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.270 local terms energy: -62.939623 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -13.861 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: 225 Temperature: 1.150000 Total energy: -157.706971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.706971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.783803 (E_RNA) where: Base-Base interactions energy: -104.004 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.253 local terms energy: -53.527190 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -165.065221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.065221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.195459 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.173 local terms energy: -66.268923 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -142.728383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.728383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.728383 (E_RNA) where: Base-Base interactions energy: -91.982 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.030 local terms energy: -50.716494 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -150.698281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.703080 (E_RNA) where: Base-Base interactions energy: -100.428 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.523 local terms energy: -49.751661 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -148.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.901386 (E_RNA) where: Base-Base interactions energy: -102.306 where: short stacking energy: -50.953 Base-Backbone interact. energy: -0.057 local terms energy: -46.538882 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -207.909950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.909950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.909950 (E_RNA) where: Base-Base interactions energy: -131.772 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.003 local terms energy: -76.134567 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -18.874 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -215.806636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839071 (E_RNA) where: Base-Base interactions energy: -147.472 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.075 local terms energy: -68.292213 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -194.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.405600 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -49.862 Base-Backbone interact. energy: -0.226 local terms energy: -56.228813 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -1.176 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -199.263236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.263236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.266380 (E_RNA) where: Base-Base interactions energy: -122.394 where: short stacking energy: -64.990 Base-Backbone interact. energy: -0.005 local terms energy: -76.868026 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -191.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.480398 (E_RNA) where: Base-Base interactions energy: -134.229 where: short stacking energy: -55.797 Base-Backbone interact. energy: -0.139 local terms energy: -57.112494 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -11.954 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: 226 Temperature: 1.150000 Total energy: -174.914592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.914592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.932298 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -55.810 Base-Backbone interact. energy: 1.066 local terms energy: -63.717168 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -160.761642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.761642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.792811 (E_RNA) where: Base-Base interactions energy: -101.612 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.006 local terms energy: -59.175467 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -160.921909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.921909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.969741 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -50.050 Base-Backbone interact. energy: -0.048 local terms energy: -56.099760 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -137.076035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.076035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.274567 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.010 local terms energy: -51.969473 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -141.195924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.195924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.215584 (E_RNA) where: Base-Base interactions energy: -89.266 where: short stacking energy: -40.643 Base-Backbone interact. energy: 0.638 local terms energy: -52.587352 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -213.066212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.066212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153491 (E_RNA) where: Base-Base interactions energy: -138.286 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.320 local terms energy: -74.547117 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -208.725447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.725447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.561377 (E_RNA) where: Base-Base interactions energy: -148.754 where: short stacking energy: -64.245 Base-Backbone interact. energy: -1.060 local terms energy: -59.747763 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -196.088955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088955 (E_RNA) where: Base-Base interactions energy: -139.094 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.413 local terms energy: -56.582271 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -10.911 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: 227 Temperature: 1.050000 Total energy: -196.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326284 (E_RNA) where: Base-Base interactions energy: -129.416 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.373 local terms energy: -66.537137 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -192.690785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.690785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.752018 (E_RNA) where: Base-Base interactions energy: -128.724 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.174 local terms energy: -63.853812 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -170.027759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.027759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129825 (E_RNA) where: Base-Base interactions energy: -107.990 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.019 local terms energy: -62.120694 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -8.754 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -176.038087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.038087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.056322 (E_RNA) where: Base-Base interactions energy: -118.467 where: short stacking energy: -46.293 Base-Backbone interact. energy: -0.173 local terms energy: -57.415583 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -167.307476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.307476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.588524 (E_RNA) where: Base-Base interactions energy: -115.738 where: short stacking energy: -52.177 Base-Backbone interact. energy: 2.285 local terms energy: -54.136138 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -122.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.844775 (E_RNA) where: Base-Base interactions energy: -73.646 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.636 local terms energy: -48.563165 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -140.666985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.666985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.666985 (E_RNA) where: Base-Base interactions energy: -87.624 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.683 local terms energy: -52.359107 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -1.182 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -215.373215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373215 (E_RNA) where: Base-Base interactions energy: -145.336 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.001 local terms energy: -70.035483 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -19.177 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -214.271542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.271542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271542 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -53.961 Base-Backbone interact. energy: -0.163 local terms energy: -71.032494 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -209.195368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.195368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.236564 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.087 local terms energy: -68.068849 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -186.945045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.945045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.175472 (E_RNA) where: Base-Base interactions energy: -120.765 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.188 local terms energy: -66.222739 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -187.636000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.636000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.737628 (E_RNA) where: Base-Base interactions energy: -122.513 where: short stacking energy: -59.308 Base-Backbone interact. energy: 0.931 local terms energy: -66.156002 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -183.026172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.026172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.077440 (E_RNA) where: Base-Base interactions energy: -130.983 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.101 local terms energy: -51.993097 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -169.907050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.907050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.131777 (E_RNA) where: Base-Base interactions energy: -115.246 where: short stacking energy: -46.878 Base-Backbone interact. energy: 1.927 local terms energy: -56.812792 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -134.297871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.325630 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.153 local terms energy: -52.980087 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -152.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999499 (E_RNA) where: Base-Base interactions energy: -102.326 where: short stacking energy: -46.429 Base-Backbone interact. energy: -0.533 local terms energy: -50.140575 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -129.206266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.206266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.223139 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -32.246 Base-Backbone interact. energy: 0.080 local terms energy: -59.436280 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -220.281356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.281356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.354571 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.042 local terms energy: -66.379986 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -213.888851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.888851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.888851 (E_RNA) where: Base-Base interactions energy: -144.354 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.531 local terms energy: -69.003800 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -202.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587102 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.167 local terms energy: -70.154689 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -185.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.059397 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -48.073 Base-Backbone interact. energy: 0.030 local terms energy: -61.704621 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -177.961351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.961351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.961351 (E_RNA) where: Base-Base interactions energy: -116.339 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.931 local terms energy: -60.692083 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -11.270 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: 229 Temperature: 1.150000 Total energy: -173.639824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.639824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.688479 (E_RNA) where: Base-Base interactions energy: -116.597 where: short stacking energy: -44.938 Base-Backbone interact. energy: -0.055 local terms energy: -57.036014 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -157.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.209342 (E_RNA) where: Base-Base interactions energy: -95.230 where: short stacking energy: -48.227 Base-Backbone interact. energy: -0.213 local terms energy: -61.765677 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -171.343618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.343618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.548335 (E_RNA) where: Base-Base interactions energy: -114.716 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.146 local terms energy: -56.686539 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -1.441 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -138.633785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.633785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.633785 (E_RNA) where: Base-Base interactions energy: -101.379 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.331 local terms energy: -36.923060 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -9.082 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: 1.893 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -136.569590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.569590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.626144 (E_RNA) where: Base-Base interactions energy: -89.544 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.153 local terms energy: -46.928936 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -218.558162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558162 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -57.647 Base-Backbone interact. energy: -0.397 local terms energy: -61.350605 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -200.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.595481 (E_RNA) where: Base-Base interactions energy: -139.181 where: short stacking energy: -57.402 Base-Backbone interact. energy: 0.882 local terms energy: -62.297153 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -177.086757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086757 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -53.564 Base-Backbone interact. energy: -0.053 local terms energy: -67.321217 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.335 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: 230 Temperature: 1.050000 Total energy: -200.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397708 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.003 local terms energy: -65.644838 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -181.478799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.478799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.493571 (E_RNA) where: Base-Base interactions energy: -119.530 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.003 local terms energy: -61.960411 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -175.438534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.438534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.648810 (E_RNA) where: Base-Base interactions energy: -109.359 where: short stacking energy: -55.982 Base-Backbone interact. energy: 0.253 local terms energy: -66.542969 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -161.655133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.668830 (E_RNA) where: Base-Base interactions energy: -105.135 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.007 local terms energy: -56.526942 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -156.200805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.200805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.266985 (E_RNA) where: Base-Base interactions energy: -102.114 where: short stacking energy: -48.663 Base-Backbone interact. energy: -0.125 local terms energy: -54.027231 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -165.085543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.085543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.090868 (E_RNA) where: Base-Base interactions energy: -104.258 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.018 local terms energy: -60.815105 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -147.608612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.608612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.697500 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.086 local terms energy: -52.136844 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -220.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.478709 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.317 local terms energy: -73.581618 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -200.229295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.229295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.240420 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.012 local terms energy: -64.275125 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -200.650775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.650775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663071 (E_RNA) where: Base-Base interactions energy: -131.698 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.442 local terms energy: -68.523416 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -193.332651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343434 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.012 local terms energy: -62.958540 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -183.597853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.626611 (E_RNA) where: Base-Base interactions energy: -117.703 where: short stacking energy: -48.149 Base-Backbone interact. energy: -0.004 local terms energy: -65.920185 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -176.267303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.335775 (E_RNA) where: Base-Base interactions energy: -115.181 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.008 local terms energy: -61.146736 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -172.051962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.051962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.104606 (E_RNA) where: Base-Base interactions energy: -112.433 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.015 local terms energy: -59.656380 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -158.422482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.552774 (E_RNA) where: Base-Base interactions energy: -105.011 where: short stacking energy: -40.493 Base-Backbone interact. energy: -0.160 local terms energy: -53.381028 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -150.033925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.033925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.158688 (E_RNA) where: Base-Base interactions energy: -96.038 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.258 local terms energy: -53.862488 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -146.717309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.717309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.773202 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -40.656 Base-Backbone interact. energy: 3.672 local terms energy: -40.254116 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -210.604256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.604256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.604256 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.076 local terms energy: -73.965086 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -18.778 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -211.421273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505423 (E_RNA) where: Base-Base interactions energy: -145.300 where: short stacking energy: -58.257 Base-Backbone interact. energy: -1.035 local terms energy: -65.169690 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -200.184799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.184799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.223018 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.010 local terms energy: -71.237418 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -194.770129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.770129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.832706 (E_RNA) where: Base-Base interactions energy: -123.533 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.000 local terms energy: -71.299514 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -180.047456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.047456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126226 (E_RNA) where: Base-Base interactions energy: -123.869 where: short stacking energy: -55.287 Base-Backbone interact. energy: 0.799 local terms energy: -57.056406 where: bonds (distance) C4'-P energy: -7.003 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -180.054459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.054459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.065564 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -55.566 Base-Backbone interact. energy: -0.039 local terms energy: -64.750113 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -163.764489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.954836 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.738 local terms energy: -46.908334 where: bonds (distance) C4'-P energy: -6.005 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -145.752642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.752642 (E_RNA) where: Base-Base interactions energy: -89.077 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.394 local terms energy: -56.281704 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -150.070620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.070620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.243511 (E_RNA) where: Base-Base interactions energy: -92.609 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.038 local terms energy: -57.595887 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -146.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.736984 (E_RNA) where: Base-Base interactions energy: -94.814 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.300 local terms energy: -51.622534 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -208.784394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.790710 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.008 local terms energy: -68.214960 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -201.287330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.287330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.297816 (E_RNA) where: Base-Base interactions energy: -141.038 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.455 local terms energy: -59.805019 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -203.491734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.491734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497152 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -55.614 Base-Backbone interact. energy: -1.245 local terms energy: -70.630292 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -196.529817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.529817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.577490 (E_RNA) where: Base-Base interactions energy: -139.770 where: short stacking energy: -53.695 Base-Backbone interact. energy: 0.210 local terms energy: -57.017583 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -182.462206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.504355 (E_RNA) where: Base-Base interactions energy: -121.602 where: short stacking energy: -45.518 Base-Backbone interact. energy: -0.001 local terms energy: -60.901389 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -175.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.271351 (E_RNA) where: Base-Base interactions energy: -109.506 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.023 local terms energy: -65.742862 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -163.273023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.273023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.273023 (E_RNA) where: Base-Base interactions energy: -101.304 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.101 local terms energy: -61.868432 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -13.063 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -163.042323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.042323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.287425 (E_RNA) where: Base-Base interactions energy: -113.095 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.267 local terms energy: -49.925604 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -137.775469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.806367 (E_RNA) where: Base-Base interactions energy: -86.057 where: short stacking energy: -31.916 Base-Backbone interact. energy: -1.293 local terms energy: -50.455787 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -145.984083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.984083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.984083 (E_RNA) where: Base-Base interactions energy: -92.205 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.456 local terms energy: -53.323112 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -9.983 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -215.074842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.074842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.074842 (E_RNA) where: Base-Base interactions energy: -140.231 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.612 local terms energy: -74.230994 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -210.059438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.059438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156596 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.026 local terms energy: -73.219664 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -213.037940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.037940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.137547 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.006 local terms energy: -63.940819 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -188.507875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.507875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.528412 (E_RNA) where: Base-Base interactions energy: -123.050 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.714 local terms energy: -64.764749 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -179.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.071130 (E_RNA) where: Base-Base interactions energy: -113.822 where: short stacking energy: -54.581 Base-Backbone interact. energy: -0.005 local terms energy: -65.244162 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -176.224250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.224250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.224250 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -63.173 Base-Backbone interact. energy: -0.125 local terms energy: -56.377849 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -12.999 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -178.797321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.797321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.609029 (E_RNA) where: Base-Base interactions energy: -116.027 where: short stacking energy: -49.811 Base-Backbone interact. energy: 0.310 local terms energy: -63.892308 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -155.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877550 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.071 local terms energy: -62.153846 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -154.345939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.345939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.356348 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.009 local terms energy: -57.600045 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -157.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.592080 (E_RNA) where: Base-Base interactions energy: -101.860 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.016 local terms energy: -55.715291 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -209.311147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553942 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.003 local terms energy: -70.007374 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -224.218411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.218411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218411 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.689 local terms energy: -76.798357 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -203.001972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.001972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.016031 (E_RNA) where: Base-Base interactions energy: -135.275 where: short stacking energy: -57.308 Base-Backbone interact. energy: -1.227 local terms energy: -66.513751 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -187.500887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739549 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.044 local terms energy: -68.587581 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -192.599195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.599195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.885749 (E_RNA) where: Base-Base interactions energy: -130.519 where: short stacking energy: -58.556 Base-Backbone interact. energy: -0.052 local terms energy: -62.314668 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -167.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.685097 (E_RNA) where: Base-Base interactions energy: -113.022 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.241 local terms energy: -54.422583 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -186.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.443892 (E_RNA) where: Base-Base interactions energy: -116.668 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.057 local terms energy: -69.719436 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -156.313289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.313289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.313289 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.165 local terms energy: -54.068717 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -156.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.515207 (E_RNA) where: Base-Base interactions energy: -102.870 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.059 local terms energy: -53.586332 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -138.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325145 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -46.201 Base-Backbone interact. energy: 0.723 local terms energy: -42.980792 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -197.156149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.156149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299601 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -59.237 Base-Backbone interact. energy: -0.281 local terms energy: -65.497850 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -205.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.041174 (E_RNA) where: Base-Base interactions energy: -140.335 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.007 local terms energy: -65.698584 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -202.412111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.412111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.412111 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.050 local terms energy: -66.107129 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -180.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.376208 (E_RNA) where: Base-Base interactions energy: -118.152 where: short stacking energy: -52.697 Base-Backbone interact. energy: 0.134 local terms energy: -62.358267 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -183.934153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.934153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.934153 (E_RNA) where: Base-Base interactions energy: -121.648 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.762 local terms energy: -61.524090 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -11.636 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: 236 Temperature: 1.150000 Total energy: -168.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.911015 (E_RNA) where: Base-Base interactions energy: -121.748 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.288 local terms energy: -46.874822 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -161.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.197916 (E_RNA) where: Base-Base interactions energy: -99.357 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.534 local terms energy: -61.306642 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -162.534296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.565512 (E_RNA) where: Base-Base interactions energy: -116.354 where: short stacking energy: -49.511 Base-Backbone interact. energy: 0.027 local terms energy: -46.238688 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -167.514524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.514524 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -45.294 Base-Backbone interact. energy: -0.201 local terms energy: -55.944741 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -144.433072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.433072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.433072 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -39.470 Base-Backbone interact. energy: -0.658 local terms energy: -47.709359 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.775 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -202.946036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.946036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.946036 (E_RNA) where: Base-Base interactions energy: -134.130 where: short stacking energy: -62.432 Base-Backbone interact. energy: -0.021 local terms energy: -68.795190 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -211.465323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.465323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.627367 (E_RNA) where: Base-Base interactions energy: -142.252 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.068 local terms energy: -69.307290 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -200.518163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.614474 (E_RNA) where: Base-Base interactions energy: -132.123 where: short stacking energy: -54.353 Base-Backbone interact. energy: -0.315 local terms energy: -68.176593 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -190.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.568071 (E_RNA) where: Base-Base interactions energy: -128.608 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.017 local terms energy: -61.942579 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -182.945507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.945507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.963849 (E_RNA) where: Base-Base interactions energy: -126.117 where: short stacking energy: -51.599 Base-Backbone interact. energy: -0.580 local terms energy: -56.266714 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -179.385436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.385436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.450622 (E_RNA) where: Base-Base interactions energy: -119.391 where: short stacking energy: -53.622 Base-Backbone interact. energy: -0.249 local terms energy: -59.810323 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -164.301131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.301131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.539510 (E_RNA) where: Base-Base interactions energy: -110.675 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.185 local terms energy: -53.679685 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -8.332 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -163.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.290377 (E_RNA) where: Base-Base interactions energy: -114.460 where: short stacking energy: -35.842 Base-Backbone interact. energy: -1.178 local terms energy: -47.653062 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -3.371 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -173.906004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.906004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.929470 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.360 local terms energy: -62.597445 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -145.312670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.312670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.389832 (E_RNA) where: Base-Base interactions energy: -88.171 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.312 local terms energy: -56.906311 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -217.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.514359 (E_RNA) where: Base-Base interactions energy: -146.028 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.236 local terms energy: -71.250307 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -214.320874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.320874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.403330 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.016 local terms energy: -76.587609 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -224.608736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.721336 (E_RNA) where: Base-Base interactions energy: -153.547 where: short stacking energy: -63.401 Base-Backbone interact. energy: -0.322 local terms energy: -70.851669 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -184.587150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.587150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.758153 (E_RNA) where: Base-Base interactions energy: -118.775 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.593 local terms energy: -65.390081 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -189.076371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.417581 (E_RNA) where: Base-Base interactions energy: -125.681 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.201 local terms energy: -63.535837 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -191.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.594253 (E_RNA) where: Base-Base interactions energy: -123.123 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.880 local terms energy: -67.591738 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -175.814299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.814299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.003926 (E_RNA) where: Base-Base interactions energy: -120.562 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.131 local terms energy: -55.311159 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -175.510277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.510277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.783796 (E_RNA) where: Base-Base interactions energy: -115.116 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.183 local terms energy: -60.485276 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -163.927215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.927215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.213287 (E_RNA) where: Base-Base interactions energy: -110.111 where: short stacking energy: -50.509 Base-Backbone interact. energy: -0.206 local terms energy: -53.896903 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -145.126011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.126011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.174797 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -39.658 Base-Backbone interact. energy: -0.833 local terms energy: -58.470763 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -216.408242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.408242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.408242 (E_RNA) where: Base-Base interactions energy: -145.108 where: short stacking energy: -62.657 Base-Backbone interact. energy: -1.347 local terms energy: -69.953063 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -13.840 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -201.277326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.395553 (E_RNA) where: Base-Base interactions energy: -135.840 where: short stacking energy: -61.453 Base-Backbone interact. energy: 1.239 local terms energy: -66.795241 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -210.021213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.021213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.132556 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -55.025 Base-Backbone interact. energy: -0.920 local terms energy: -59.683817 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -189.744930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.744930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.110570 (E_RNA) where: Base-Base interactions energy: -123.427 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.003 local terms energy: -66.680426 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -189.729749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.729749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.819872 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.056 local terms energy: -65.133180 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -176.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.772581 (E_RNA) where: Base-Base interactions energy: -124.476 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.499 local terms energy: -51.797073 where: bonds (distance) C4'-P energy: -5.140 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -9.347 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: 239 Temperature: 1.200000 Total energy: -183.231742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.231742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.397229 (E_RNA) where: Base-Base interactions energy: -125.664 where: short stacking energy: -50.591 Base-Backbone interact. energy: -0.278 local terms energy: -57.454492 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -158.070723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.070723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.070723 (E_RNA) where: Base-Base interactions energy: -104.413 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.016 local terms energy: -53.641717 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -159.482150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.482150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.669737 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -40.884 Base-Backbone interact. energy: -0.213 local terms energy: -55.903095 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -128.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.582367 (E_RNA) where: Base-Base interactions energy: -78.215 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.454 local terms energy: -49.913770 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -212.983215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.983215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014335 (E_RNA) where: Base-Base interactions energy: -143.741 where: short stacking energy: -58.511 Base-Backbone interact. energy: -0.013 local terms energy: -69.260695 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -216.062229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.062229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074321 (E_RNA) where: Base-Base interactions energy: -152.403 where: short stacking energy: -66.158 Base-Backbone interact. energy: 1.076 local terms energy: -64.747164 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -198.935154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.982922 (E_RNA) where: Base-Base interactions energy: -134.349 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.028 local terms energy: -64.605844 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -202.748044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.748044 (E_RNA) where: Base-Base interactions energy: -138.233 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.315 local terms energy: -64.200675 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -16.083 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: 240 Temperature: 1.100000 Total energy: -190.381738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.381738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.381738 (E_RNA) where: Base-Base interactions energy: -131.206 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.197 local terms energy: -58.979156 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -189.231722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.231722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.378266 (E_RNA) where: Base-Base interactions energy: -120.177 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.196 local terms energy: -69.005395 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -169.687487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837424 (E_RNA) where: Base-Base interactions energy: -113.638 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.003 local terms energy: -56.196431 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -177.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.176115 (E_RNA) where: Base-Base interactions energy: -122.266 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.013 local terms energy: -54.897157 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -154.310162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.310162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.431326 (E_RNA) where: Base-Base interactions energy: -99.029 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.176 local terms energy: -55.226419 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -149.979688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.984976 (E_RNA) where: Base-Base interactions energy: -100.657 where: short stacking energy: -44.082 Base-Backbone interact. energy: 0.402 local terms energy: -49.729835 where: bonds (distance) C4'-P energy: -8.290 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -210.211654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.211654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.341208 (E_RNA) where: Base-Base interactions energy: -140.535 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.620 local terms energy: -69.186172 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -197.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.414751 (E_RNA) where: Base-Base interactions energy: -128.021 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.033 local terms energy: -69.361382 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -201.952922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.952922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996233 (E_RNA) where: Base-Base interactions energy: -141.570 where: short stacking energy: -53.202 Base-Backbone interact. energy: -0.111 local terms energy: -60.314270 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -192.324074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.324074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.324074 (E_RNA) where: Base-Base interactions energy: -122.073 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.175 local terms energy: -70.076673 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -187.341298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.341298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.346191 (E_RNA) where: Base-Base interactions energy: -123.403 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.002 local terms energy: -63.941225 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -163.582159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.582159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.738121 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.104 local terms energy: -58.453525 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -186.685185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.685185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.717837 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.150 local terms energy: -67.807306 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -164.929427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.929427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.938654 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.101 local terms energy: -55.243385 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -159.009610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.009610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.083015 (E_RNA) where: Base-Base interactions energy: -96.521 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.062 local terms energy: -62.500378 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -158.539477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.598321 (E_RNA) where: Base-Base interactions energy: -107.099 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.224 local terms energy: -51.275292 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -205.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808566 (E_RNA) where: Base-Base interactions energy: -137.687 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.003 local terms energy: -68.118341 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -205.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.386884 (E_RNA) where: Base-Base interactions energy: -134.345 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.159 local terms energy: -70.883650 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -206.355135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.358527 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -68.857 Base-Backbone interact. energy: 0.239 local terms energy: -70.822688 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -186.661055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.661055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.700267 (E_RNA) where: Base-Base interactions energy: -125.213 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.067 local terms energy: -61.420273 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -199.037278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.037278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.349469 (E_RNA) where: Base-Base interactions energy: -131.914 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.009 local terms energy: -67.426462 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -174.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.341375 (E_RNA) where: Base-Base interactions energy: -111.575 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.258 local terms energy: -62.507958 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -157.518577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.588861 (E_RNA) where: Base-Base interactions energy: -99.515 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.538 local terms energy: -57.536622 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -176.116353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.116353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.151400 (E_RNA) where: Base-Base interactions energy: -119.047 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.043 local terms energy: -57.062193 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -158.261466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.261466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.360295 (E_RNA) where: Base-Base interactions energy: -97.220 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.017 local terms energy: -61.123977 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -139.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.201039 (E_RNA) where: Base-Base interactions energy: -94.886 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.354 local terms energy: -43.961232 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -7.245 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -219.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336449 (E_RNA) where: Base-Base interactions energy: -155.741 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.074 local terms energy: -63.520875 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -212.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.848085 (E_RNA) where: Base-Base interactions energy: -142.816 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.713 local terms energy: -69.319169 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -212.966075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.966075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.966445 (E_RNA) where: Base-Base interactions energy: -143.396 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.205 local terms energy: -69.366213 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -195.740733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.740733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.741521 (E_RNA) where: Base-Base interactions energy: -131.567 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.185 local terms energy: -63.988805 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -184.491807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.491807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.491807 (E_RNA) where: Base-Base interactions energy: -125.857 where: short stacking energy: -47.193 Base-Backbone interact. energy: -0.096 local terms energy: -58.538802 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -10.098 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -158.656518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.656518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.776172 (E_RNA) where: Base-Base interactions energy: -107.581 where: short stacking energy: -42.637 Base-Backbone interact. energy: -1.040 local terms energy: -50.155161 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -169.277276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.277276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.292760 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.173 local terms energy: -51.303147 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -164.437752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.437752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.514410 (E_RNA) where: Base-Base interactions energy: -102.275 where: short stacking energy: -43.517 Base-Backbone interact. energy: 0.331 local terms energy: -62.570937 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -157.039953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.039953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.247712 (E_RNA) where: Base-Base interactions energy: -107.165 where: short stacking energy: -46.463 Base-Backbone interact. energy: -0.183 local terms energy: -49.898942 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -130.869134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.869134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.869134 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -32.715 Base-Backbone interact. energy: 0.031 local terms energy: -51.028279 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -214.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.151613 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -69.899 Base-Backbone interact. energy: -0.114 local terms energy: -65.094216 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -202.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.250062 (E_RNA) where: Base-Base interactions energy: -141.929 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.013 local terms energy: -60.307699 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -203.985910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.985910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.001392 (E_RNA) where: Base-Base interactions energy: -133.922 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.356 local terms energy: -69.722721 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -208.754031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.754031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783273 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -62.067 Base-Backbone interact. energy: -0.002 local terms energy: -73.020753 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -176.062674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.062674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.212205 (E_RNA) where: Base-Base interactions energy: -116.343 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.755 local terms energy: -59.114474 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -167.416599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.416599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.416599 (E_RNA) where: Base-Base interactions energy: -114.474 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.132 local terms energy: -52.810580 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -11.614 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -179.733099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.733099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.744317 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.039 local terms energy: -61.791850 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -164.304595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.304595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325542 (E_RNA) where: Base-Base interactions energy: -105.670 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.554 local terms energy: -58.100943 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -160.393317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.393317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.560946 (E_RNA) where: Base-Base interactions energy: -106.525 where: short stacking energy: -43.078 Base-Backbone interact. energy: 0.815 local terms energy: -54.851113 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -156.301913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.301913 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -51.508 Base-Backbone interact. energy: 1.306 local terms energy: -63.315311 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -15.472 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: 245 Temperature: 0.900000 Total energy: -216.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.635113 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -54.160 Base-Backbone interact. energy: -0.949 local terms energy: -72.267772 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -215.515062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.515062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636658 (E_RNA) where: Base-Base interactions energy: -145.407 where: short stacking energy: -54.524 Base-Backbone interact. energy: 0.599 local terms energy: -70.828697 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -198.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.913399 (E_RNA) where: Base-Base interactions energy: -133.944 where: short stacking energy: -55.109 Base-Backbone interact. energy: 1.517 local terms energy: -66.486752 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -13.694 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: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -193.439066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.439066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.475130 (E_RNA) where: Base-Base interactions energy: -121.420 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.699 local terms energy: -71.356290 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -175.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.854198 (E_RNA) where: Base-Base interactions energy: -122.658 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.313 local terms energy: -52.883752 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -5.016 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -185.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096551 (E_RNA) where: Base-Base interactions energy: -116.370 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.162 local terms energy: -68.564540 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -165.450110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.450110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.450734 (E_RNA) where: Base-Base interactions energy: -112.519 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.003 local terms energy: -52.929081 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -137.302961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.302961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.317232 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.026 local terms energy: -52.354558 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -6.381 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -163.815895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907850 (E_RNA) where: Base-Base interactions energy: -112.666 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.145 local terms energy: -51.096527 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -141.948617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.948617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.952985 (E_RNA) where: Base-Base interactions energy: -93.157 where: short stacking energy: -41.409 Base-Backbone interact. energy: -0.010 local terms energy: -48.786208 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -217.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.769734 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.607 local terms energy: -63.372796 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -206.145479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.221603 (E_RNA) where: Base-Base interactions energy: -139.641 where: short stacking energy: -50.850 Base-Backbone interact. energy: -0.518 local terms energy: -66.062866 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -183.915678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.915678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.929371 (E_RNA) where: Base-Base interactions energy: -120.721 where: short stacking energy: -51.774 Base-Backbone interact. energy: 0.323 local terms energy: -63.532013 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -202.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.923804 (E_RNA) where: Base-Base interactions energy: -135.979 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.009 local terms energy: -66.935674 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -185.536368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.564660 (E_RNA) where: Base-Base interactions energy: -126.379 where: short stacking energy: -53.925 Base-Backbone interact. energy: 0.154 local terms energy: -59.340212 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -159.026597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.026597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.026597 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -46.261 Base-Backbone interact. energy: -0.253 local terms energy: -45.870918 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -6.023 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -140.923846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008791 (E_RNA) where: Base-Base interactions energy: -82.740 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.096 local terms energy: -58.172675 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -175.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589666 (E_RNA) where: Base-Base interactions energy: -109.427 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.005 local terms energy: -66.158055 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -148.103543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.103543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.103543 (E_RNA) where: Base-Base interactions energy: -93.864 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.337 local terms energy: -53.902448 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -160.067918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.078319 (E_RNA) where: Base-Base interactions energy: -106.457 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.149 local terms energy: -53.471953 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -218.840845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.170438 (E_RNA) where: Base-Base interactions energy: -151.510 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.063 local terms energy: -67.597825 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -205.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774162 (E_RNA) where: Base-Base interactions energy: -134.353 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.110 local terms energy: -71.311913 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -192.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.526409 (E_RNA) where: Base-Base interactions energy: -128.009 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.168 local terms energy: -64.349168 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -193.080337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.092036 (E_RNA) where: Base-Base interactions energy: -130.880 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.016 local terms energy: -62.196310 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -179.213918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.213918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.262903 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.041 local terms energy: -65.622108 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -162.753470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.753470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.937161 (E_RNA) where: Base-Base interactions energy: -115.224 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.156 local terms energy: -47.557549 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -144.701677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.701677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722244 (E_RNA) where: Base-Base interactions energy: -102.068 where: short stacking energy: -34.212 Base-Backbone interact. energy: 0.750 local terms energy: -43.404256 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -154.628345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.628345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.628345 (E_RNA) where: Base-Base interactions energy: -107.945 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.254 local terms energy: -46.429478 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -5.883 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -168.447223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.574236 (E_RNA) where: Base-Base interactions energy: -111.959 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.065 local terms energy: -56.550161 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -166.053340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.053340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059485 (E_RNA) where: Base-Base interactions energy: -108.213 where: short stacking energy: -48.732 Base-Backbone interact. energy: -1.154 local terms energy: -56.692478 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -9.198 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -212.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.903655 (E_RNA) where: Base-Base interactions energy: -149.522 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.240 local terms energy: -63.141576 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -202.203277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.203277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.203277 (E_RNA) where: Base-Base interactions energy: -129.556 where: short stacking energy: -65.207 Base-Backbone interact. energy: -0.706 local terms energy: -71.942028 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -17.316 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -196.695642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.695642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731264 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -55.335 Base-Backbone interact. energy: -0.013 local terms energy: -69.005069 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -178.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.050525 (E_RNA) where: Base-Base interactions energy: -115.290 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.813 local terms energy: -61.947022 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -9.356 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -183.520915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.520915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566643 (E_RNA) where: Base-Base interactions energy: -124.404 where: short stacking energy: -37.808 Base-Backbone interact. energy: -0.702 local terms energy: -58.460649 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -168.415983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.415983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.506920 (E_RNA) where: Base-Base interactions energy: -109.738 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.039 local terms energy: -58.729407 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -176.556010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.556010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.597875 (E_RNA) where: Base-Base interactions energy: -111.571 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.512 local terms energy: -64.514337 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -166.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.518714 (E_RNA) where: Base-Base interactions energy: -108.127 where: short stacking energy: -45.549 Base-Backbone interact. energy: -0.011 local terms energy: -58.380898 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -159.413903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.413903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.609626 (E_RNA) where: Base-Base interactions energy: -106.203 where: short stacking energy: -46.231 Base-Backbone interact. energy: -0.108 local terms energy: -53.298461 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.829968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.850345 (E_RNA) where: Base-Base interactions energy: -80.222 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.031 local terms energy: -48.597286 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -211.943580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.943580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.076887 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -60.101 Base-Backbone interact. energy: -0.471 local terms energy: -67.834314 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -201.132445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.132445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.184555 (E_RNA) where: Base-Base interactions energy: -134.682 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.000 local terms energy: -66.502669 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -204.770132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.770132 (E_RNA) where: Base-Base interactions energy: -135.241 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.008 local terms energy: -69.521551 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -17.988 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: 249 Temperature: 1.050000 Total energy: -180.582338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.582338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.582338 (E_RNA) where: Base-Base interactions energy: -119.494 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.387 local terms energy: -60.701595 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -9.751 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: 249 Temperature: 1.100000 Total energy: -180.785347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.785347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.785347 (E_RNA) where: Base-Base interactions energy: -113.127 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.540 local terms energy: -67.118489 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -12.123 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: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -176.871794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.871794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.871794 (E_RNA) where: Base-Base interactions energy: -118.601 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.086 local terms energy: -58.185371 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -162.512515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.512515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.568656 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -47.391 Base-Backbone interact. energy: -0.391 local terms energy: -59.160241 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -154.365956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.365956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109461 (E_RNA) where: Base-Base interactions energy: -101.380 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.115 local terms energy: -53.614313 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -166.329663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.329663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.346265 (E_RNA) where: Base-Base interactions energy: -104.220 where: short stacking energy: -51.744 Base-Backbone interact. energy: 0.510 local terms energy: -62.636441 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -133.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.271021 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.329 local terms energy: -46.826793 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -208.361236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.361236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.361236 (E_RNA) where: Base-Base interactions energy: -140.449 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.027 local terms energy: -67.884845 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -200.557121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.557121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.557121 (E_RNA) where: Base-Base interactions energy: -135.790 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.201 local terms energy: -64.565950 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -199.414064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.414064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.541724 (E_RNA) where: Base-Base interactions energy: -139.255 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.054 local terms energy: -60.232701 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -189.846952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.846952 (E_RNA) where: Base-Base interactions energy: -124.049 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.697 local terms energy: -65.101434 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -14.734 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -187.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.129768 (E_RNA) where: Base-Base interactions energy: -120.964 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.100 local terms energy: -66.065538 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -171.660415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.660415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.660415 (E_RNA) where: Base-Base interactions energy: -110.313 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.050 local terms energy: -61.297651 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -11.627 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: 250 Temperature: 1.200000 Total energy: -167.198715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.232128 (E_RNA) where: Base-Base interactions energy: -113.149 where: short stacking energy: -48.624 Base-Backbone interact. energy: 1.281 local terms energy: -55.364374 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -149.593905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.593905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602599 (E_RNA) where: Base-Base interactions energy: -103.769 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.070 local terms energy: -45.763230 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -164.512411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.512411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.512411 (E_RNA) where: Base-Base interactions energy: -115.373 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.450 local terms energy: -48.689925 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -146.458597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.458597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.469120 (E_RNA) where: Base-Base interactions energy: -96.385 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.082 local terms energy: -50.002100 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -223.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409331 (E_RNA) where: Base-Base interactions energy: -151.925 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.235 local terms energy: -71.248914 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -211.501020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.501020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.564224 (E_RNA) where: Base-Base interactions energy: -143.085 where: short stacking energy: -59.201 Base-Backbone interact. energy: -1.344 local terms energy: -67.135270 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -182.404490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.404490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.411805 (E_RNA) where: Base-Base interactions energy: -120.803 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.229 local terms energy: -61.379433 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -191.251875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.251875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.419523 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.280 local terms energy: -63.226468 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -181.150630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.150630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.523462 (E_RNA) where: Base-Base interactions energy: -125.644 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.023 local terms energy: -55.856869 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -169.667606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.667606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.713708 (E_RNA) where: Base-Base interactions energy: -111.821 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.220 local terms energy: -57.672691 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -159.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.938772 (E_RNA) where: Base-Base interactions energy: -99.729 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.670 local terms energy: -59.540121 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -157.847871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.847871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.106139 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.023 local terms energy: -55.948039 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -138.204763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.204763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.205113 (E_RNA) where: Base-Base interactions energy: -84.222 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.033 local terms energy: -53.949788 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -149.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.569118 (E_RNA) where: Base-Base interactions energy: -89.770 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.825 local terms energy: -58.974404 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -219.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864521 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.304 local terms energy: -66.031221 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -204.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345225 (E_RNA) where: Base-Base interactions energy: -140.431 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.010 local terms energy: -63.904766 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -200.937007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.937007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.949205 (E_RNA) where: Base-Base interactions energy: -139.835 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.167 local terms energy: -60.947700 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -194.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027059 (E_RNA) where: Base-Base interactions energy: -141.442 where: short stacking energy: -57.027 Base-Backbone interact. energy: 2.968 local terms energy: -56.553644 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -166.546101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.546101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.546101 (E_RNA) where: Base-Base interactions energy: -109.634 where: short stacking energy: -33.930 Base-Backbone interact. energy: -1.714 local terms energy: -55.198423 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.312 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -201.151184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.251830 (E_RNA) where: Base-Base interactions energy: -129.524 where: short stacking energy: -55.163 Base-Backbone interact. energy: -0.126 local terms energy: -71.602633 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -176.304669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.304669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.368944 (E_RNA) where: Base-Base interactions energy: -114.503 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.010 local terms energy: -61.855703 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -162.816667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.816667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.858448 (E_RNA) where: Base-Base interactions energy: -109.863 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.088 local terms energy: -52.907181 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -161.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.016588 (E_RNA) where: Base-Base interactions energy: -104.018 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.081 local terms energy: -56.917289 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -127.885842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.885842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.948905 (E_RNA) where: Base-Base interactions energy: -83.139 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.201 local terms energy: -44.608428 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -7.808 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -209.924077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.924077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.954672 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -58.178 Base-Backbone interact. energy: -0.124 local terms energy: -57.391484 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -223.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.308346 (E_RNA) where: Base-Base interactions energy: -153.789 where: short stacking energy: -63.696 Base-Backbone interact. energy: -0.559 local terms energy: -69.960295 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -200.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835871 (E_RNA) where: Base-Base interactions energy: -137.052 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.002 local terms energy: -63.782466 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -193.706712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.706712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.980337 (E_RNA) where: Base-Base interactions energy: -134.388 where: short stacking energy: -60.538 Base-Backbone interact. energy: -1.039 local terms energy: -58.553144 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -175.158119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.158119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.158119 (E_RNA) where: Base-Base interactions energy: -116.583 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.002 local terms energy: -58.572151 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -13.755 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: 253 Temperature: 1.150000 Total energy: -167.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.330049 (E_RNA) where: Base-Base interactions energy: -107.750 where: short stacking energy: -48.665 Base-Backbone interact. energy: -0.151 local terms energy: -59.428788 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -174.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.185726 (E_RNA) where: Base-Base interactions energy: -109.515 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.230 local terms energy: -64.440864 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -163.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.657443 (E_RNA) where: Base-Base interactions energy: -108.833 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.432 local terms energy: -54.391853 where: bonds (distance) C4'-P energy: -8.649 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -162.314112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.314112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.314112 (E_RNA) where: Base-Base interactions energy: -104.003 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.417 local terms energy: -57.894137 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -137.949752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.949752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.949752 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.160 local terms energy: -43.251967 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -7.359 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -5.072 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -218.489023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.489023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493897 (E_RNA) where: Base-Base interactions energy: -155.735 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.373 local terms energy: -62.385850 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -199.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.776734 (E_RNA) where: Base-Base interactions energy: -135.773 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.749 local terms energy: -63.255092 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -199.660019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.660019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.660019 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.395 local terms energy: -66.548691 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -208.532825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.532825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.710401 (E_RNA) where: Base-Base interactions energy: -132.957 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.041 local terms energy: -75.711859 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -171.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.344878 (E_RNA) where: Base-Base interactions energy: -104.157 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.575 local terms energy: -66.612687 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -186.506924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.506924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.508977 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -48.958 Base-Backbone interact. energy: 0.384 local terms energy: -54.564756 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -144.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.102496 (E_RNA) where: Base-Base interactions energy: -91.948 where: short stacking energy: -34.247 Base-Backbone interact. energy: -1.063 local terms energy: -51.092266 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -158.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.740821 (E_RNA) where: Base-Base interactions energy: -99.515 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.133 local terms energy: -59.092764 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -141.661528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.661528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.944277 (E_RNA) where: Base-Base interactions energy: -91.619 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.292 local terms energy: -50.033383 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -2.572 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -147.600922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.600922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.600922 (E_RNA) where: Base-Base interactions energy: -93.487 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.277 local terms energy: -53.837723 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -6.809 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -216.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996287 (E_RNA) where: Base-Base interactions energy: -151.598 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.454 local terms energy: -64.943743 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -199.991204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.991204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.114067 (E_RNA) where: Base-Base interactions energy: -128.162 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.134 local terms energy: -71.817853 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -214.240450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.240450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.280464 (E_RNA) where: Base-Base interactions energy: -137.643 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.009 local terms energy: -76.628502 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -182.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.112981 (E_RNA) where: Base-Base interactions energy: -120.514 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.016 local terms energy: -62.582300 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -213.119662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119662 (E_RNA) where: Base-Base interactions energy: -142.940 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.000 local terms energy: -70.178872 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -20.165 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: 255 Temperature: 1.150000 Total energy: -170.771813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.771813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.771813 (E_RNA) where: Base-Base interactions energy: -113.685 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.169 local terms energy: -56.917282 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -10.766 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -175.229161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.229161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.233401 (E_RNA) where: Base-Base interactions energy: -124.228 where: short stacking energy: -50.410 Base-Backbone interact. energy: -0.102 local terms energy: -50.902881 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -162.487311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.487311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.487311 (E_RNA) where: Base-Base interactions energy: -105.591 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.164 local terms energy: -56.732127 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -165.470159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.470159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479207 (E_RNA) where: Base-Base interactions energy: -106.073 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.156 local terms energy: -59.250002 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -136.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.656617 (E_RNA) where: Base-Base interactions energy: -92.567 where: short stacking energy: -35.649 Base-Backbone interact. energy: 0.634 local terms energy: -44.723386 where: bonds (distance) C4'-P energy: -7.386 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -211.020418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.020418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062779 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.649 local terms energy: -71.334860 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -215.356986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.356986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.837393 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -59.777 Base-Backbone interact. energy: -0.932 local terms energy: -69.970546 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -196.439259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.439259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.455233 (E_RNA) where: Base-Base interactions energy: -128.859 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.119 local terms energy: -67.477370 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -203.080345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.080345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.231278 (E_RNA) where: Base-Base interactions energy: -139.001 where: short stacking energy: -50.139 Base-Backbone interact. energy: -1.153 local terms energy: -63.077367 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -172.870186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.870186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.870186 (E_RNA) where: Base-Base interactions energy: -105.904 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.670 local terms energy: -66.296712 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -15.673 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: 256 Temperature: 1.150000 Total energy: -176.631273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.631273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.734102 (E_RNA) where: Base-Base interactions energy: -104.725 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.458 local terms energy: -71.550876 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -185.649356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.649356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.649959 (E_RNA) where: Base-Base interactions energy: -127.693 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.156 local terms energy: -57.801017 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -2.837 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -157.159097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.159097 (E_RNA) where: Base-Base interactions energy: -99.242 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.403 local terms energy: -57.514231 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -157.418678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.418678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.500255 (E_RNA) where: Base-Base interactions energy: -105.710 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.673 local terms energy: -51.116994 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -166.157724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.157724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.180976 (E_RNA) where: Base-Base interactions energy: -110.992 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.396 local terms energy: -54.792699 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -205.527340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.527340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.527340 (E_RNA) where: Base-Base interactions energy: -140.805 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.269 local terms energy: -64.452965 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -211.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014111 (E_RNA) where: Base-Base interactions energy: -143.120 where: short stacking energy: -55.861 Base-Backbone interact. energy: 0.611 local terms energy: -69.505274 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -186.249571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.249571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266445 (E_RNA) where: Base-Base interactions energy: -124.918 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.182 local terms energy: -61.166330 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -192.908933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.908933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.935984 (E_RNA) where: Base-Base interactions energy: -128.691 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.252 local terms energy: -63.992591 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -174.044452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.044452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.184651 (E_RNA) where: Base-Base interactions energy: -106.368 where: short stacking energy: -51.933 Base-Backbone interact. energy: 0.347 local terms energy: -68.163641 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -175.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.967419 (E_RNA) where: Base-Base interactions energy: -119.005 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.179 local terms energy: -56.783806 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -176.591928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.591928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.605089 (E_RNA) where: Base-Base interactions energy: -115.424 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.002 local terms energy: -61.178867 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -167.283526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.283526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.283526 (E_RNA) where: Base-Base interactions energy: -113.987 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.094 local terms energy: -53.202541 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -148.532139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.647538 (E_RNA) where: Base-Base interactions energy: -88.499 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.191 local terms energy: -59.958371 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -159.621667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.621667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.638772 (E_RNA) where: Base-Base interactions energy: -102.043 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.507 local terms energy: -57.088889 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -214.141781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.141781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.363164 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.735 local terms energy: -68.583090 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -212.870598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.870598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.877578 (E_RNA) where: Base-Base interactions energy: -150.517 where: short stacking energy: -57.787 Base-Backbone interact. energy: -0.133 local terms energy: -62.227609 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -212.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.108818 (E_RNA) where: Base-Base interactions energy: -141.738 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.001 local terms energy: -70.369008 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -185.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.254817 (E_RNA) where: Base-Base interactions energy: -124.951 where: short stacking energy: -49.433 Base-Backbone interact. energy: 1.027 local terms energy: -61.330881 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -193.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183959 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -63.531 Base-Backbone interact. energy: -0.141 local terms energy: -60.981985 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -170.890755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.890755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.015951 (E_RNA) where: Base-Base interactions energy: -112.340 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.172 local terms energy: -58.503423 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -171.929728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.929728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.956593 (E_RNA) where: Base-Base interactions energy: -113.579 where: short stacking energy: -48.733 Base-Backbone interact. energy: -0.020 local terms energy: -58.358239 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -142.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.556696 (E_RNA) where: Base-Base interactions energy: -91.465 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.784 local terms energy: -50.307887 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -147.552955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.552955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.552955 (E_RNA) where: Base-Base interactions energy: -90.219 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.003 local terms energy: -57.331103 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -10.528 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -147.634777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.634777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.634777 (E_RNA) where: Base-Base interactions energy: -97.610 where: short stacking energy: -45.656 Base-Backbone interact. energy: 2.017 local terms energy: -52.042184 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -7.255 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -212.780211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.780211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.787578 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.384 local terms energy: -69.653421 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -204.881555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.881555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.989377 (E_RNA) where: Base-Base interactions energy: -136.770 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.016 local terms energy: -68.204200 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -215.775286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.775286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.024390 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.875 local terms energy: -74.318265 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -198.790086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.790086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.872215 (E_RNA) where: Base-Base interactions energy: -134.521 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.158 local terms energy: -64.193726 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -182.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.500414 (E_RNA) where: Base-Base interactions energy: -129.304 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.196 local terms energy: -53.000539 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -171.750656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.750656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.750656 (E_RNA) where: Base-Base interactions energy: -108.880 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.092 local terms energy: -62.778859 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -10.760 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: 259 Temperature: 1.200000 Total energy: -175.405172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.405172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.411491 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.120 local terms energy: -53.673068 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -152.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.819797 (E_RNA) where: Base-Base interactions energy: -96.470 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.011 local terms energy: -56.338255 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -137.814184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.814184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.814184 (E_RNA) where: Base-Base interactions energy: -86.881 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.491 local terms energy: -50.442027 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -13.793 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -149.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.473020 (E_RNA) where: Base-Base interactions energy: -101.247 where: short stacking energy: -58.230 Base-Backbone interact. energy: 0.004 local terms energy: -48.230232 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -212.412182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.412182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.412182 (E_RNA) where: Base-Base interactions energy: -147.102 where: short stacking energy: -59.148 Base-Backbone interact. energy: -1.140 local terms energy: -64.169947 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -205.154487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.154487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.171945 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -59.726 Base-Backbone interact. energy: -0.182 local terms energy: -65.305610 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -211.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.705292 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.238 local terms energy: -72.061441 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -19.784 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: 260 Temperature: 1.050000 Total energy: -191.224037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.224037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.224037 (E_RNA) where: Base-Base interactions energy: -134.857 where: short stacking energy: -63.356 Base-Backbone interact. energy: -0.131 local terms energy: -56.236142 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -16.537 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: 260 Temperature: 1.100000 Total energy: -184.223298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.223298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.223298 (E_RNA) where: Base-Base interactions energy: -122.684 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.309 local terms energy: -61.230254 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -13.294 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: 260 Temperature: 1.150000 Total energy: -181.696049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.696049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.731425 (E_RNA) where: Base-Base interactions energy: -116.028 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.153 local terms energy: -65.549775 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -177.008525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.008525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.207073 (E_RNA) where: Base-Base interactions energy: -129.345 where: short stacking energy: -65.719 Base-Backbone interact. energy: 2.795 local terms energy: -50.657652 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -8.346 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -172.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.233067 (E_RNA) where: Base-Base interactions energy: -120.022 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.216 local terms energy: -51.994807 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -160.838534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.838534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.838534 (E_RNA) where: Base-Base interactions energy: -109.369 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.058 local terms energy: -51.411756 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.711657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.711657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.746201 (E_RNA) where: Base-Base interactions energy: -83.568 where: short stacking energy: -38.370 Base-Backbone interact. energy: -0.292 local terms energy: -52.886014 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -213.128612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.428083 (E_RNA) where: Base-Base interactions energy: -143.142 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.597 local terms energy: -69.688517 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -214.433375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.433375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.504733 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -58.419 Base-Backbone interact. energy: -1.576 local terms energy: -65.969285 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -194.938799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.007355 (E_RNA) where: Base-Base interactions energy: -131.435 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.268 local terms energy: -63.304230 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -193.040559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.059019 (E_RNA) where: Base-Base interactions energy: -128.976 where: short stacking energy: -62.417 Base-Backbone interact. energy: 0.117 local terms energy: -64.200403 where: bonds (distance) C4'-P energy: -9.177 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -178.370743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.370743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.633864 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.038 local terms energy: -60.088047 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -180.424749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.424749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.448876 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -43.448 Base-Backbone interact. energy: -1.096 local terms energy: -58.809908 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -169.239451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.239451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.289810 (E_RNA) where: Base-Base interactions energy: -110.891 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.139 local terms energy: -58.260293 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -165.066627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.066627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.066627 (E_RNA) where: Base-Base interactions energy: -110.622 where: short stacking energy: -51.382 Base-Backbone interact. energy: -0.815 local terms energy: -53.629699 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -143.633552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.633552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648757 (E_RNA) where: Base-Base interactions energy: -97.043 where: short stacking energy: -42.229 Base-Backbone interact. energy: -0.035 local terms energy: -46.571314 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -9.089 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -155.339106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.339106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.616097 (E_RNA) where: Base-Base interactions energy: -98.807 where: short stacking energy: -49.628 Base-Backbone interact. energy: 0.749 local terms energy: -57.558102 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -8.324 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -225.164343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.164343 (E_RNA) where: Base-Base interactions energy: -155.528 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.282 local terms energy: -69.355033 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -211.390312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.390312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.390312 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -65.354 Base-Backbone interact. energy: -0.614 local terms energy: -62.259084 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -198.688161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801607 (E_RNA) where: Base-Base interactions energy: -131.565 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.001 local terms energy: -67.235422 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -181.763215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.763215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.831354 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.073 local terms energy: -66.112326 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -190.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.394047 (E_RNA) where: Base-Base interactions energy: -132.657 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.134 local terms energy: -57.602854 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -171.411211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.411211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.466604 (E_RNA) where: Base-Base interactions energy: -116.744 where: short stacking energy: -58.614 Base-Backbone interact. energy: -0.020 local terms energy: -54.701928 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -179.822282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.822282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.938245 (E_RNA) where: Base-Base interactions energy: -117.158 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.087 local terms energy: -62.693641 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -169.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.836409 (E_RNA) where: Base-Base interactions energy: -111.905 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.129 local terms energy: -57.802002 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -153.438262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.682664 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -38.055 Base-Backbone interact. energy: -0.019 local terms energy: -57.002352 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -154.794824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.794824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.864833 (E_RNA) where: Base-Base interactions energy: -95.152 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.332 local terms energy: -59.380531 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -212.682299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.682299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.706408 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.319 local terms energy: -73.949445 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -213.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376183 (E_RNA) where: Base-Base interactions energy: -150.348 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.107 local terms energy: -62.921720 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -195.345054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.442563 (E_RNA) where: Base-Base interactions energy: -131.619 where: short stacking energy: -56.570 Base-Backbone interact. energy: -0.031 local terms energy: -63.793324 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -178.448542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.448542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448542 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -54.357 Base-Backbone interact. energy: -0.035 local terms energy: -60.692550 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -191.225763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.475781 (E_RNA) where: Base-Base interactions energy: -128.946 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.076 local terms energy: -62.453902 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -178.655797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.693609 (E_RNA) where: Base-Base interactions energy: -119.051 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.016 local terms energy: -59.626454 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -173.144742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.144742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.175309 (E_RNA) where: Base-Base interactions energy: -116.778 where: short stacking energy: -53.887 Base-Backbone interact. energy: 0.441 local terms energy: -56.838489 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -170.429310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.429310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.429310 (E_RNA) where: Base-Base interactions energy: -109.072 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.071 local terms energy: -61.286222 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -11.758 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -158.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.898372 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.196 local terms energy: -56.892246 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -138.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.418993 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.057 local terms energy: -54.005203 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -222.335916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.335916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.584426 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.241 local terms energy: -61.888403 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -202.843672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.843672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.885532 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.250 local terms energy: -63.775987 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -195.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.777038 (E_RNA) where: Base-Base interactions energy: -129.976 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.055 local terms energy: -65.746220 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -18.799 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: 264 Temperature: 1.050000 Total energy: -173.697201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.697201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.697201 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.017 local terms energy: -55.650519 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -194.878702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.886386 (E_RNA) where: Base-Base interactions energy: -129.077 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.001 local terms energy: -65.808031 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -174.687630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.687630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.711625 (E_RNA) where: Base-Base interactions energy: -112.996 where: short stacking energy: -47.763 Base-Backbone interact. energy: -0.021 local terms energy: -61.694274 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -187.690015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.690015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.725122 (E_RNA) where: Base-Base interactions energy: -125.354 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.021 local terms energy: -62.350731 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -1.833 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -160.811798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.811798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.856077 (E_RNA) where: Base-Base interactions energy: -108.170 where: short stacking energy: -36.895 Base-Backbone interact. energy: 1.768 local terms energy: -54.453623 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -9.438 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -138.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.195375 (E_RNA) where: Base-Base interactions energy: -89.260 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.181 local terms energy: -48.755058 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -5.738 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -148.195062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.195062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.255634 (E_RNA) where: Base-Base interactions energy: -99.831 where: short stacking energy: -32.798 Base-Backbone interact. energy: -0.293 local terms energy: -48.132517 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -228.576237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.576237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757352 (E_RNA) where: Base-Base interactions energy: -160.790 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.088 local terms energy: -67.879048 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -196.349029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.349029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.532901 (E_RNA) where: Base-Base interactions energy: -128.394 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.139 local terms energy: -67.999608 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -198.519115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519115 (E_RNA) where: Base-Base interactions energy: -131.086 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.005 local terms energy: -67.427688 where: bonds (distance) C4'-P energy: -8.979 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -182.524854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.821382 (E_RNA) where: Base-Base interactions energy: -116.340 where: short stacking energy: -46.237 Base-Backbone interact. energy: -1.093 local terms energy: -65.388427 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -164.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817328 (E_RNA) where: Base-Base interactions energy: -106.577 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.288 local terms energy: -57.952594 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -180.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.305092 (E_RNA) where: Base-Base interactions energy: -124.424 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.036 local terms energy: -56.844787 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -179.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.838614 (E_RNA) where: Base-Base interactions energy: -119.913 where: short stacking energy: -58.926 Base-Backbone interact. energy: -0.071 local terms energy: -59.854506 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.431 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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -175.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.811819 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.257 local terms energy: -62.535853 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -150.072257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.072257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.185082 (E_RNA) where: Base-Base interactions energy: -96.275 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.037 local terms energy: -53.872961 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -135.337758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.337758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.602410 (E_RNA) where: Base-Base interactions energy: -75.678 where: short stacking energy: -41.306 Base-Backbone interact. energy: -0.106 local terms energy: -59.818362 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -229.193007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.193007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323044 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.616 local terms energy: -66.226963 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -205.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.056856 (E_RNA) where: Base-Base interactions energy: -137.325 where: short stacking energy: -65.264 Base-Backbone interact. energy: -0.136 local terms energy: -68.596348 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -209.877473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.877473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008603 (E_RNA) where: Base-Base interactions energy: -142.984 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.014 local terms energy: -67.010184 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -206.439367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.446481 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.422 local terms energy: -69.320905 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -180.843620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.843620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.843620 (E_RNA) where: Base-Base interactions energy: -121.252 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.184 local terms energy: -59.407387 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -11.758 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: 266 Temperature: 1.150000 Total energy: -185.088529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.088529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.404275 (E_RNA) where: Base-Base interactions energy: -117.067 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.422 local terms energy: -67.915285 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -166.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.070866 (E_RNA) where: Base-Base interactions energy: -113.594 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.093 local terms energy: -52.383847 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -157.892967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.892967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.913569 (E_RNA) where: Base-Base interactions energy: -101.446 where: short stacking energy: -50.337 Base-Backbone interact. energy: -0.118 local terms energy: -56.349397 where: bonds (distance) C4'-P energy: -7.923 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -164.741216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.741216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.741216 (E_RNA) where: Base-Base interactions energy: -106.645 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.024 local terms energy: -58.071511 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -2.521 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -148.654982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.654982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.668751 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.808 local terms energy: -53.250208 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -224.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.634376 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.645 local terms energy: -64.428192 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -207.383710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.383710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411353 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -69.541 Base-Backbone interact. energy: 0.051 local terms energy: -63.694317 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -193.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.278651 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.486 local terms energy: -64.873911 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -181.932737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.932737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.072430 (E_RNA) where: Base-Base interactions energy: -124.439 where: short stacking energy: -52.387 Base-Backbone interact. energy: 0.041 local terms energy: -57.673922 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -182.947592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.947592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.947592 (E_RNA) where: Base-Base interactions energy: -124.057 where: short stacking energy: -49.264 Base-Backbone interact. energy: 2.870 local terms energy: -61.760936 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -14.802 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: 267 Temperature: 1.150000 Total energy: -167.344264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.344264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.495658 (E_RNA) where: Base-Base interactions energy: -109.512 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.164 local terms energy: -57.819422 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -156.578112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.578112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.736330 (E_RNA) where: Base-Base interactions energy: -103.833 where: short stacking energy: -54.719 Base-Backbone interact. energy: -0.326 local terms energy: -52.577282 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -156.339969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.339969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.344182 (E_RNA) where: Base-Base interactions energy: -103.182 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.023 local terms energy: -53.139052 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -155.802245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.802245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.917146 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.168 local terms energy: -58.284311 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -130.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.883939 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -46.597 Base-Backbone interact. energy: -0.115 local terms energy: -46.262553 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -5.223 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -209.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.182688 (E_RNA) where: Base-Base interactions energy: -140.931 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.650 local terms energy: -67.601566 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -221.320932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.593462 (E_RNA) where: Base-Base interactions energy: -156.017 where: short stacking energy: -66.475 Base-Backbone interact. energy: -0.553 local terms energy: -65.022709 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -199.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873154 (E_RNA) where: Base-Base interactions energy: -131.671 where: short stacking energy: -59.202 Base-Backbone interact. energy: -0.012 local terms energy: -68.190339 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -187.065155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.746331 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -57.583 Base-Backbone interact. energy: 0.518 local terms energy: -66.170304 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -178.463695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.463695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.494321 (E_RNA) where: Base-Base interactions energy: -112.525 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.416 local terms energy: -65.553724 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -179.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.135280 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.094 local terms energy: -59.789609 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -166.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998419 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.326 local terms energy: -56.543828 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -9.315 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: 268 Temperature: 1.250000 Total energy: -152.136134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.136134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.157729 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -41.988 Base-Backbone interact. energy: -0.112 local terms energy: -54.462341 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -145.292544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.490568 (E_RNA) where: Base-Base interactions energy: -102.161 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.158 local terms energy: -43.171828 where: bonds (distance) C4'-P energy: -4.847 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -135.059054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.059054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.254559 (E_RNA) where: Base-Base interactions energy: -86.501 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.407 local terms energy: -48.346452 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -200.410445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.410445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422546 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.006 local terms energy: -71.508873 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -218.659210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.659210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.659527 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -66.255 Base-Backbone interact. energy: 0.565 local terms energy: -62.007096 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -191.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.783492 (E_RNA) where: Base-Base interactions energy: -124.849 where: short stacking energy: -48.874 Base-Backbone interact. energy: -0.134 local terms energy: -66.800460 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -203.800369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.800369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.837556 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.007 local terms energy: -73.149516 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -176.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.436539 (E_RNA) where: Base-Base interactions energy: -113.802 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.542 local terms energy: -62.092989 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -171.850414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850414 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.161 local terms energy: -61.380839 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -8.245 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: 269 Temperature: 1.200000 Total energy: -176.873566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.873566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.915734 (E_RNA) where: Base-Base interactions energy: -127.889 where: short stacking energy: -49.961 Base-Backbone interact. energy: 1.148 local terms energy: -50.174898 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -8.147 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -172.190690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.225063 (E_RNA) where: Base-Base interactions energy: -114.557 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.851 local terms energy: -56.816967 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -159.568143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.568143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.568143 (E_RNA) where: Base-Base interactions energy: -112.317 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.123 local terms energy: -47.128390 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -9.330 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -166.614230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.614230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.009694 (E_RNA) where: Base-Base interactions energy: -117.167 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.636 local terms energy: -49.206388 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -221.525637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.525637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.042237 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -68.137 Base-Backbone interact. energy: 0.029 local terms energy: -61.700437 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -192.967066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.967066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.967066 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -50.033 Base-Backbone interact. energy: -0.004 local terms energy: -64.817267 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -189.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.957574 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.423 local terms energy: -68.099541 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -191.172157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.172157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.250471 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -55.024 Base-Backbone interact. energy: -0.066 local terms energy: -64.892789 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -166.532237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.532237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.532237 (E_RNA) where: Base-Base interactions energy: -110.353 where: short stacking energy: -54.936 Base-Backbone interact. energy: -0.273 local terms energy: -55.906380 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -9.040 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: 270 Temperature: 1.150000 Total energy: -158.670391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.670391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.927119 (E_RNA) where: Base-Base interactions energy: -101.371 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.583 local terms energy: -56.973423 where: bonds (distance) C4'-P energy: -9.649 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -161.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.560373 (E_RNA) where: Base-Base interactions energy: -92.391 where: short stacking energy: -45.890 Base-Backbone interact. energy: -0.211 local terms energy: -68.957697 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -151.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.654198 (E_RNA) where: Base-Base interactions energy: -100.376 where: short stacking energy: -43.837 Base-Backbone interact. energy: -0.100 local terms energy: -51.177871 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -143.283627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.422529 (E_RNA) where: Base-Base interactions energy: -82.311 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.170 local terms energy: -60.941711 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -143.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.532422 (E_RNA) where: Base-Base interactions energy: -88.031 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.132 local terms energy: -55.369402 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -221.374344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.374344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.568921 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.473 local terms energy: -69.906554 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -196.964148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.964148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.023907 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.265 local terms energy: -70.913260 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -199.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854336 (E_RNA) where: Base-Base interactions energy: -129.414 where: short stacking energy: -60.854 Base-Backbone interact. energy: -0.083 local terms energy: -70.356929 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -189.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612210 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -56.035 Base-Backbone interact. energy: 0.052 local terms energy: -60.260389 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -184.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.435106 (E_RNA) where: Base-Base interactions energy: -120.446 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.023 local terms energy: -63.965829 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -173.938230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.938230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.955046 (E_RNA) where: Base-Base interactions energy: -114.050 where: short stacking energy: -58.000 Base-Backbone interact. energy: -0.094 local terms energy: -59.811182 where: bonds (distance) C4'-P energy: -5.918 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -154.668991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.668991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.668991 (E_RNA) where: Base-Base interactions energy: -106.910 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.267 local terms energy: -47.491576 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -164.205011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.205011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.205011 (E_RNA) where: Base-Base interactions energy: -108.484 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.179 local terms energy: -55.541446 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -144.242599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.242599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.573245 (E_RNA) where: Base-Base interactions energy: -87.619 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.003 local terms energy: -56.951374 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -8.807 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -166.668718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.668718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.780095 (E_RNA) where: Base-Base interactions energy: -96.142 where: short stacking energy: -37.554 Base-Backbone interact. energy: -0.331 local terms energy: -70.306857 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -202.879812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.879812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.879812 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.001 local terms energy: -72.131107 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -217.497078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.497078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.662752 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.383 local terms energy: -70.001384 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -209.657153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.657153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.701268 (E_RNA) where: Base-Base interactions energy: -144.869 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.002 local terms energy: -64.830714 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -196.919509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.919509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.919509 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.001 local terms energy: -68.276526 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -185.412286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.412286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.476756 (E_RNA) where: Base-Base interactions energy: -123.180 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.002 local terms energy: -62.295181 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -178.310238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.310238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.815853 (E_RNA) where: Base-Base interactions energy: -114.800 where: short stacking energy: -46.786 Base-Backbone interact. energy: -0.964 local terms energy: -63.052198 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -144.254766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.270900 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -46.608 Base-Backbone interact. energy: -1.079 local terms energy: -56.480340 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -155.111044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.111044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.148653 (E_RNA) where: Base-Base interactions energy: -103.306 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.315 local terms energy: -51.527789 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -168.007139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.007139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.007139 (E_RNA) where: Base-Base interactions energy: -109.897 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.313 local terms energy: -57.797564 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -146.984677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.984677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984677 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -42.325 Base-Backbone interact. energy: 0.940 local terms energy: -53.709047 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -6.214 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -14.674 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -207.038610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.038610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.079571 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.301 local terms energy: -67.760621 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -225.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.901442 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -65.956 Base-Backbone interact. energy: -0.036 local terms energy: -64.921027 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -198.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.836928 (E_RNA) where: Base-Base interactions energy: -135.708 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.246 local terms energy: -62.882646 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -186.543866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.543866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.597153 (E_RNA) where: Base-Base interactions energy: -122.442 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.275 local terms energy: -63.880870 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -178.411854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.411854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470548 (E_RNA) where: Base-Base interactions energy: -120.477 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.059 local terms energy: -57.935027 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -184.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.613310 (E_RNA) where: Base-Base interactions energy: -118.131 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.085 local terms energy: -66.397537 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -166.780924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.780924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.812198 (E_RNA) where: Base-Base interactions energy: -112.758 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.240 local terms energy: -53.813739 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -148.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.685177 (E_RNA) where: Base-Base interactions energy: -96.134 where: short stacking energy: -38.406 Base-Backbone interact. energy: -0.055 local terms energy: -52.496624 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -171.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.554055 (E_RNA) where: Base-Base interactions energy: -125.945 where: short stacking energy: -52.977 Base-Backbone interact. energy: -0.055 local terms energy: -45.553575 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -3.983 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -155.652233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.652233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.829581 (E_RNA) where: Base-Base interactions energy: -109.833 where: short stacking energy: -51.197 Base-Backbone interact. energy: -0.051 local terms energy: -45.944659 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -8.080 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -222.185224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.185224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.391549 (E_RNA) where: Base-Base interactions energy: -153.265 where: short stacking energy: -61.674 Base-Backbone interact. energy: -0.336 local terms energy: -68.790307 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -204.895505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.895505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277872 (E_RNA) where: Base-Base interactions energy: -133.745 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.101 local terms energy: -71.431881 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -204.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534558 (E_RNA) where: Base-Base interactions energy: -143.340 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.063 local terms energy: -61.131262 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -182.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.928109 (E_RNA) where: Base-Base interactions energy: -112.622 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.139 local terms energy: -70.167793 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -13.656 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: 274 Temperature: 1.100000 Total energy: -187.811098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.811098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.811098 (E_RNA) where: Base-Base interactions energy: -121.573 where: short stacking energy: -52.551 Base-Backbone interact. energy: 1.648 local terms energy: -67.886006 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -13.252 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -178.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.872035 (E_RNA) where: Base-Base interactions energy: -124.642 where: short stacking energy: -52.981 Base-Backbone interact. energy: -0.054 local terms energy: -54.175728 where: bonds (distance) C4'-P energy: -4.123 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -166.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.179476 (E_RNA) where: Base-Base interactions energy: -110.115 where: short stacking energy: -45.557 Base-Backbone interact. energy: 0.418 local terms energy: -56.482716 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -157.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.080902 (E_RNA) where: Base-Base interactions energy: -106.387 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.043 local terms energy: -51.650835 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -156.741265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.741265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.741265 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.005 local terms energy: -57.618811 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -149.262393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.262393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.318638 (E_RNA) where: Base-Base interactions energy: -100.834 where: short stacking energy: -43.652 Base-Backbone interact. energy: 0.749 local terms energy: -49.233797 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -224.283014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.283014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.829053 (E_RNA) where: Base-Base interactions energy: -153.279 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.484 local terms energy: -71.066264 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -205.489493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.489493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.489493 (E_RNA) where: Base-Base interactions energy: -130.826 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.066 local terms energy: -74.597553 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -199.012017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.012017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012017 (E_RNA) where: Base-Base interactions energy: -134.798 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.114 local terms energy: -64.100079 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -13.813 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: 275 Temperature: 1.050000 Total energy: -195.458194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.458194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.513603 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -56.424 Base-Backbone interact. energy: 0.709 local terms energy: -52.711172 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -184.216874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.216874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.251159 (E_RNA) where: Base-Base interactions energy: -121.536 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.238 local terms energy: -62.476731 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -176.353288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.353288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.389752 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.001 local terms energy: -59.972958 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -165.399343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.399343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.399343 (E_RNA) where: Base-Base interactions energy: -103.834 where: short stacking energy: -46.781 Base-Backbone interact. energy: -0.230 local terms energy: -61.336254 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -155.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.842350 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.078 local terms energy: -57.208952 where: bonds (distance) C4'-P energy: -3.464 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -165.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.967523 (E_RNA) where: Base-Base interactions energy: -113.826 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.115 local terms energy: -52.026920 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -175.523042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.523042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.536092 (E_RNA) where: Base-Base interactions energy: -108.554 where: short stacking energy: -42.733 Base-Backbone interact. energy: -0.039 local terms energy: -66.943833 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -219.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.700240 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -62.661 Base-Backbone interact. energy: -0.784 local terms energy: -73.534106 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -195.059166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.059166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.169288 (E_RNA) where: Base-Base interactions energy: -131.670 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.169 local terms energy: -63.330709 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -212.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.358451 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.127 local terms energy: -67.140718 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -197.052272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.052272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.170196 (E_RNA) where: Base-Base interactions energy: -133.915 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.220 local terms energy: -63.034733 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -195.603747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.749262 (E_RNA) where: Base-Base interactions energy: -125.118 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.022 local terms energy: -70.609229 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -179.769303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.769303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.776739 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.317 local terms energy: -61.612734 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -157.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.174849 (E_RNA) where: Base-Base interactions energy: -103.897 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.350 local terms energy: -52.927785 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -160.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.890868 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -42.203 Base-Backbone interact. energy: -0.308 local terms energy: -62.298858 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -149.854798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.854798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.854798 (E_RNA) where: Base-Base interactions energy: -95.244 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.079 local terms energy: -54.530936 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -7.822 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: 276 Temperature: 1.350000 Total energy: -139.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368536 (E_RNA) where: Base-Base interactions energy: -91.444 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.124 local terms energy: -47.800525 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -223.807517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.807517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176633 (E_RNA) where: Base-Base interactions energy: -155.816 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.274 local terms energy: -68.086712 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -193.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.853129 (E_RNA) where: Base-Base interactions energy: -126.559 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.083 local terms energy: -67.210586 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -194.630469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630469 (E_RNA) where: Base-Base interactions energy: -128.403 where: short stacking energy: -53.152 Base-Backbone interact. energy: -0.253 local terms energy: -65.974544 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -14.043 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: 277 Temperature: 1.050000 Total energy: -194.447757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.447757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.042937 (E_RNA) where: Base-Base interactions energy: -133.827 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.009 local terms energy: -61.207418 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -9.185 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -193.581674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.581674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.713043 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.563 local terms energy: -60.595250 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -188.739735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.752468 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.022 local terms energy: -57.949192 where: bonds (distance) C4'-P energy: -4.086 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -162.248551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.266742 (E_RNA) where: Base-Base interactions energy: -109.272 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.219 local terms energy: -52.775614 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -171.875479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.875479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.897656 (E_RNA) where: Base-Base interactions energy: -115.682 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.108 local terms energy: -56.107243 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -150.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.213720 (E_RNA) where: Base-Base interactions energy: -100.498 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.280 local terms energy: -49.435469 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -125.589384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.589384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.656964 (E_RNA) where: Base-Base interactions energy: -69.990 where: short stacking energy: -35.953 Base-Backbone interact. energy: 1.129 local terms energy: -56.796277 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -216.342014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.342014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.637823 (E_RNA) where: Base-Base interactions energy: -149.749 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.665 local terms energy: -66.223711 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -201.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.155008 (E_RNA) where: Base-Base interactions energy: -137.312 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.067 local terms energy: -63.775422 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -208.301115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.301115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303117 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.073 local terms energy: -68.910889 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -203.539168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.899383 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.126 local terms energy: -67.174061 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -191.316777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.316777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647058 (E_RNA) where: Base-Base interactions energy: -129.318 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.084 local terms energy: -62.244832 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -187.688207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.688207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.948308 (E_RNA) where: Base-Base interactions energy: -133.532 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.814 local terms energy: -53.601790 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -166.091075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.091075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.221353 (E_RNA) where: Base-Base interactions energy: -105.936 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.309 local terms energy: -59.976558 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -155.332001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.332001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.354489 (E_RNA) where: Base-Base interactions energy: -105.000 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.166 local terms energy: -50.188959 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -139.667073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.667073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.720001 (E_RNA) where: Base-Base interactions energy: -86.000 where: short stacking energy: -46.674 Base-Backbone interact. energy: -0.010 local terms energy: -53.710065 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -137.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895978 (E_RNA) where: Base-Base interactions energy: -86.172 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.551 local terms energy: -51.173228 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -210.630479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928863 (E_RNA) where: Base-Base interactions energy: -143.933 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.626 local terms energy: -66.369080 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -209.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.104086 (E_RNA) where: Base-Base interactions energy: -134.730 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.000 local terms energy: -74.373659 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -198.831787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.940713 (E_RNA) where: Base-Base interactions energy: -137.636 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.020 local terms energy: -61.284810 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -193.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.764163 (E_RNA) where: Base-Base interactions energy: -122.633 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.001 local terms energy: -71.130534 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -195.227415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.227415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.341766 (E_RNA) where: Base-Base interactions energy: -132.504 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.353 local terms energy: -62.485292 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -169.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.927360 (E_RNA) where: Base-Base interactions energy: -107.062 where: short stacking energy: -53.423 Base-Backbone interact. energy: -0.824 local terms energy: -62.041024 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -172.409595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.409595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.704141 (E_RNA) where: Base-Base interactions energy: -117.046 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.883 local terms energy: -54.775634 where: bonds (distance) C4'-P energy: -6.034 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -152.507332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.507332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589881 (E_RNA) where: Base-Base interactions energy: -105.859 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.426 local terms energy: -46.304881 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -5.100 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -155.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.042981 (E_RNA) where: Base-Base interactions energy: -99.723 where: short stacking energy: -45.100 Base-Backbone interact. energy: 0.007 local terms energy: -56.327483 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -149.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.635332 (E_RNA) where: Base-Base interactions energy: -98.438 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.461 local terms energy: -50.736542 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -204.795882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.795882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.795882 (E_RNA) where: Base-Base interactions energy: -134.140 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.237 local terms energy: -70.418405 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -199.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.518188 (E_RNA) where: Base-Base interactions energy: -136.992 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.147 local terms energy: -62.379002 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -203.146991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.225115 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.317 local terms energy: -67.304893 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -207.305781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.305781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.577622 (E_RNA) where: Base-Base interactions energy: -135.834 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.050 local terms energy: -71.693697 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -166.388797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.388797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.388797 (E_RNA) where: Base-Base interactions energy: -106.213 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.193 local terms energy: -59.982425 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -188.463456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.463456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.613832 (E_RNA) where: Base-Base interactions energy: -128.560 where: short stacking energy: -53.392 Base-Backbone interact. energy: 0.466 local terms energy: -60.519887 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -148.799059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.854549 (E_RNA) where: Base-Base interactions energy: -101.469 where: short stacking energy: -45.044 Base-Backbone interact. energy: 0.072 local terms energy: -47.457924 where: bonds (distance) C4'-P energy: -5.456 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -163.413772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.413772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.418645 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -52.409 Base-Backbone interact. energy: -0.193 local terms energy: -54.542330 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -154.302952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.302952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.337845 (E_RNA) where: Base-Base interactions energy: -102.963 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.181 local terms energy: -51.193789 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -170.120556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.120556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.120556 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.162 local terms energy: -56.921441 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -11.070 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -210.787437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.787437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.963281 (E_RNA) where: Base-Base interactions energy: -136.328 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.001 local terms energy: -74.634265 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -194.986047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988228 (E_RNA) where: Base-Base interactions energy: -124.063 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.003 local terms energy: -70.921988 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -210.310052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.310052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.364188 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.279 local terms energy: -69.911036 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -209.391599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.391599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.473792 (E_RNA) where: Base-Base interactions energy: -141.073 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.152 local terms energy: -68.248850 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -182.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.048900 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -57.926 Base-Backbone interact. energy: -0.011 local terms energy: -61.268126 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -190.023661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.023661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040327 (E_RNA) where: Base-Base interactions energy: -130.062 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.137 local terms energy: -59.841466 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -163.421845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.421845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.496151 (E_RNA) where: Base-Base interactions energy: -107.094 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.155 local terms energy: -56.247679 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -164.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788896 (E_RNA) where: Base-Base interactions energy: -118.902 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.022 local terms energy: -45.864955 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -156.071044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.071044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.187803 (E_RNA) where: Base-Base interactions energy: -106.620 where: short stacking energy: -38.589 Base-Backbone interact. energy: 0.133 local terms energy: -49.701411 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -148.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.791809 (E_RNA) where: Base-Base interactions energy: -91.424 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.055 local terms energy: -57.312455 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -200.813974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.813974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.031739 (E_RNA) where: Base-Base interactions energy: -129.451 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.140 local terms energy: -71.440830 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -200.041971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.041971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.159972 (E_RNA) where: Base-Base interactions energy: -136.507 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.154 local terms energy: -63.499309 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -202.844964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.844964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.036249 (E_RNA) where: Base-Base interactions energy: -134.394 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.100 local terms energy: -68.541799 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -191.455540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.455540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.580115 (E_RNA) where: Base-Base interactions energy: -131.065 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.711 local terms energy: -59.804204 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -202.316346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.316346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.508310 (E_RNA) where: Base-Base interactions energy: -132.008 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.110 local terms energy: -70.390422 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -171.705426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.705426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.725018 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -40.805 Base-Backbone interact. energy: 0.473 local terms energy: -55.346396 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -172.795740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.795740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225030 (E_RNA) where: Base-Base interactions energy: -119.125 where: short stacking energy: -51.987 Base-Backbone interact. energy: -0.006 local terms energy: -54.093499 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -169.439257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.461598 (E_RNA) where: Base-Base interactions energy: -109.074 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.048 local terms energy: -60.339237 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -145.630970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.630970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.938709 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.038 local terms energy: -55.739868 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -4.715 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -119.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.395229 (E_RNA) where: Base-Base interactions energy: -75.981 where: short stacking energy: -25.494 Base-Backbone interact. energy: -0.294 local terms energy: -43.119846 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -209.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.069438 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.009 local terms energy: -76.852928 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -198.690166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.690166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722839 (E_RNA) where: Base-Base interactions energy: -137.315 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.308 local terms energy: -61.099675 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -201.668968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.668968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687207 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.814 local terms energy: -60.990106 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -201.369246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.369246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.370597 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.063 local terms energy: -58.817580 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -191.774597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.774597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.789441 (E_RNA) where: Base-Base interactions energy: -126.399 where: short stacking energy: -47.681 Base-Backbone interact. energy: -0.109 local terms energy: -65.281735 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -189.046786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.046786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.255854 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.051 local terms energy: -59.097596 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -170.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.494609 (E_RNA) where: Base-Base interactions energy: -112.316 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.146 local terms energy: -58.032558 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -168.381355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.381355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.451861 (E_RNA) where: Base-Base interactions energy: -118.711 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.341 local terms energy: -49.399407 where: bonds (distance) C4'-P energy: -6.117 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -147.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.813707 (E_RNA) where: Base-Base interactions energy: -93.467 where: short stacking energy: -45.762 Base-Backbone interact. energy: 0.034 local terms energy: -54.381602 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -131.316948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316948 (E_RNA) where: Base-Base interactions energy: -79.035 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.256 local terms energy: -52.025514 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -0.593 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -205.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.804250 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.001 local terms energy: -76.142002 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -210.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.778882 (E_RNA) where: Base-Base interactions energy: -144.144 where: short stacking energy: -67.155 Base-Backbone interact. energy: 0.870 local terms energy: -67.504807 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -200.949429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.949429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.151275 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -63.763 Base-Backbone interact. energy: -0.133 local terms energy: -64.490351 where: bonds (distance) C4'-P energy: -7.086 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -194.753349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.753349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.887247 (E_RNA) where: Base-Base interactions energy: -124.410 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.029 local terms energy: -70.448811 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -192.414595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.414595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.975823 (E_RNA) where: Base-Base interactions energy: -128.566 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.084 local terms energy: -64.326568 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -189.404124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.404124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.537906 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -52.220 Base-Backbone interact. energy: -0.129 local terms energy: -61.600197 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -173.237506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.237506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.315010 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.313 local terms energy: -57.209408 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -167.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.442100 (E_RNA) where: Base-Base interactions energy: -114.297 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.046 local terms energy: -53.099554 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -152.848607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.848607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.850819 (E_RNA) where: Base-Base interactions energy: -109.202 where: short stacking energy: -44.152 Base-Backbone interact. energy: -1.080 local terms energy: -42.568460 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -148.035378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.035378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.035378 (E_RNA) where: Base-Base interactions energy: -99.651 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.002 local terms energy: -48.381724 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -202.052480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.052480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.052480 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -57.072 Base-Backbone interact. energy: -0.066 local terms energy: -63.589065 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -212.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.883021 (E_RNA) where: Base-Base interactions energy: -146.890 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.121 local terms energy: -65.871168 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -207.048979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.048979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.201153 (E_RNA) where: Base-Base interactions energy: -133.898 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.009 local terms energy: -73.294381 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -202.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.189570 (E_RNA) where: Base-Base interactions energy: -131.284 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.171 local terms energy: -70.734519 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -175.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.296806 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.332 local terms energy: -56.782122 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -182.800232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.800232 (E_RNA) where: Base-Base interactions energy: -130.917 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.661 local terms energy: -51.222770 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -169.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.725320 (E_RNA) where: Base-Base interactions energy: -110.953 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.053 local terms energy: -58.718778 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -168.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.413983 (E_RNA) where: Base-Base interactions energy: -104.276 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.006 local terms energy: -64.132818 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -151.368560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.368560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.368560 (E_RNA) where: Base-Base interactions energy: -107.156 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.169 local terms energy: -44.043474 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -0.443 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -144.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.972244 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.007 local terms energy: -48.943460 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -209.011887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.011887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.270916 (E_RNA) where: Base-Base interactions energy: -136.989 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.236 local terms energy: -72.046425 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -202.374045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.374045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.392341 (E_RNA) where: Base-Base interactions energy: -129.316 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.176 local terms energy: -72.900690 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -199.339074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.339074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400388 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -51.338 Base-Backbone interact. energy: -0.317 local terms energy: -65.344952 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -204.136842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.136842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.303368 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.048 local terms energy: -68.480088 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -177.143853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.143853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.273113 (E_RNA) where: Base-Base interactions energy: -123.740 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.406 local terms energy: -53.126919 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -180.276676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.276676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.276676 (E_RNA) where: Base-Base interactions energy: -112.178 where: short stacking energy: -47.837 Base-Backbone interact. energy: -0.017 local terms energy: -68.081368 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -16.352 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: 286 Temperature: 1.200000 Total energy: -169.431593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.431593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.462100 (E_RNA) where: Base-Base interactions energy: -113.182 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.434 local terms energy: -55.845721 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -166.089475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.245134 (E_RNA) where: Base-Base interactions energy: -105.878 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.114 local terms energy: -60.253199 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -130.785219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.785219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.785219 (E_RNA) where: Base-Base interactions energy: -82.902 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.264 local terms energy: -47.618827 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -153.017367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.017367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074142 (E_RNA) where: Base-Base interactions energy: -101.689 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.377 local terms energy: -51.762396 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -209.170959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.170959 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.201 local terms energy: -71.718664 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -202.595264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.595264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.607528 (E_RNA) where: Base-Base interactions energy: -137.798 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.088 local terms energy: -64.721929 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -186.962743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.261116 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.107 local terms energy: -59.795957 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -191.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.108585 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.009 local terms energy: -69.536656 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -170.559499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.559499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.568682 (E_RNA) where: Base-Base interactions energy: -101.648 where: short stacking energy: -47.367 Base-Backbone interact. energy: -0.396 local terms energy: -68.524492 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -172.964694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.964694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.969193 (E_RNA) where: Base-Base interactions energy: -117.155 where: short stacking energy: -49.619 Base-Backbone interact. energy: -0.202 local terms energy: -55.612245 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -171.733352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.733352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.733352 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -49.346 Base-Backbone interact. energy: 2.732 local terms energy: -60.099267 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -147.913675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.913675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.944199 (E_RNA) where: Base-Base interactions energy: -92.666 where: short stacking energy: -41.006 Base-Backbone interact. energy: -0.330 local terms energy: -54.948161 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -155.332024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.332024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.347343 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.325 local terms energy: -55.150670 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -140.444939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.444939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.444939 (E_RNA) where: Base-Base interactions energy: -87.698 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.072 local terms energy: -52.674823 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -5.283 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: 288 Temperature: 0.900000 Total energy: -217.844689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.844689 (E_RNA) where: Base-Base interactions energy: -140.367 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.114 local terms energy: -77.363432 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -195.440506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.440506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.567609 (E_RNA) where: Base-Base interactions energy: -132.405 where: short stacking energy: -53.096 Base-Backbone interact. energy: 1.373 local terms energy: -64.535318 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -203.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334776 (E_RNA) where: Base-Base interactions energy: -132.509 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.135 local terms energy: -70.690675 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -204.604389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.658955 (E_RNA) where: Base-Base interactions energy: -136.375 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.413 local terms energy: -67.870522 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -176.246184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452840 (E_RNA) where: Base-Base interactions energy: -112.134 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.008 local terms energy: -64.311253 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -167.157970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.157970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.169108 (E_RNA) where: Base-Base interactions energy: -105.395 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.110 local terms energy: -61.664632 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -178.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.575799 (E_RNA) where: Base-Base interactions energy: -121.544 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.826 local terms energy: -56.205202 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -3.132 tors. eta vs tors. theta energy: -12.850 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -166.278989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.278989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.421320 (E_RNA) where: Base-Base interactions energy: -105.099 where: short stacking energy: -48.352 Base-Backbone interact. energy: 0.113 local terms energy: -61.435800 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -132.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.827357 (E_RNA) where: Base-Base interactions energy: -84.632 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.303 local terms energy: -47.891540 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -149.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.824955 (E_RNA) where: Base-Base interactions energy: -105.064 where: short stacking energy: -42.083 Base-Backbone interact. energy: 1.823 local terms energy: -46.584554 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -213.798696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.798696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.816954 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.206 local terms energy: -72.832669 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -213.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.740629 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -66.122 Base-Backbone interact. energy: -0.014 local terms energy: -65.639878 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -201.319231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.590230 (E_RNA) where: Base-Base interactions energy: -137.702 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.005 local terms energy: -63.883840 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -194.884193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.884193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897502 (E_RNA) where: Base-Base interactions energy: -135.359 where: short stacking energy: -46.628 Base-Backbone interact. energy: -0.241 local terms energy: -59.296803 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -182.052131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.052131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.052131 (E_RNA) where: Base-Base interactions energy: -115.008 where: short stacking energy: -52.325 Base-Backbone interact. energy: -0.005 local terms energy: -67.039582 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -167.778192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.778192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.778192 (E_RNA) where: Base-Base interactions energy: -118.219 where: short stacking energy: -48.517 Base-Backbone interact. energy: -1.339 local terms energy: -48.220827 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -8.775 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -14.080 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: 289 Temperature: 1.200000 Total energy: -177.627559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.627559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.717226 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -46.710 Base-Backbone interact. energy: 0.943 local terms energy: -53.352808 where: bonds (distance) C4'-P energy: -8.211 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -127.311792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.311792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.334435 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -36.552 Base-Backbone interact. energy: 0.367 local terms energy: -40.619516 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -143.600276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.600276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.600276 (E_RNA) where: Base-Base interactions energy: -97.781 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.198 local terms energy: -45.621420 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -168.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.601918 (E_RNA) where: Base-Base interactions energy: -117.194 where: short stacking energy: -47.098 Base-Backbone interact. energy: 1.197 local terms energy: -52.605493 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -213.657210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.903719 (E_RNA) where: Base-Base interactions energy: -151.855 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.263 local terms energy: -61.785097 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -204.277821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.277821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.488255 (E_RNA) where: Base-Base interactions energy: -146.247 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.141 local terms energy: -58.100006 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -209.451960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.725004 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -55.494 Base-Backbone interact. energy: -0.196 local terms energy: -68.129580 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -194.979650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.979650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.139198 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.032 local terms energy: -60.549833 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -177.654013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.654013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793600 (E_RNA) where: Base-Base interactions energy: -109.586 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.006 local terms energy: -68.201627 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -152.483306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.562810 (E_RNA) where: Base-Base interactions energy: -97.025 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.091 local terms energy: -55.447237 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -152.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.470124 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.244 local terms energy: -49.086429 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -161.379635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.379635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.379635 (E_RNA) where: Base-Base interactions energy: -112.153 where: short stacking energy: -49.385 Base-Backbone interact. energy: -0.092 local terms energy: -49.134586 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: 1.093 tors. eta vs tors. theta energy: -13.728 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -162.723119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.723119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.096152 (E_RNA) where: Base-Base interactions energy: -99.836 where: short stacking energy: -44.470 Base-Backbone interact. energy: 0.134 local terms energy: -63.393539 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -146.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.638646 (E_RNA) where: Base-Base interactions energy: -98.443 where: short stacking energy: -41.739 Base-Backbone interact. energy: 0.805 local terms energy: -49.001132 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -9.121 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -212.569436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.569436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579020 (E_RNA) where: Base-Base interactions energy: -152.037 where: short stacking energy: -46.188 Base-Backbone interact. energy: 0.144 local terms energy: -60.686760 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -216.376994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376994 (E_RNA) where: Base-Base interactions energy: -143.655 where: short stacking energy: -63.681 Base-Backbone interact. energy: -1.069 local terms energy: -71.652278 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -208.185161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.185161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.276527 (E_RNA) where: Base-Base interactions energy: -142.268 where: short stacking energy: -55.826 Base-Backbone interact. energy: -0.081 local terms energy: -65.927792 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -179.060491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.060491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.064884 (E_RNA) where: Base-Base interactions energy: -115.069 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.066 local terms energy: -63.929258 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -190.267701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.267701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311806 (E_RNA) where: Base-Base interactions energy: -124.864 where: short stacking energy: -58.874 Base-Backbone interact. energy: -0.015 local terms energy: -65.432823 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -173.245606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.245606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.322757 (E_RNA) where: Base-Base interactions energy: -118.645 where: short stacking energy: -45.952 Base-Backbone interact. energy: 0.725 local terms energy: -55.402799 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -165.303528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.303528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.303528 (E_RNA) where: Base-Base interactions energy: -106.995 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.148 local terms energy: -58.160105 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -163.420548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.420548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.423566 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.006 local terms energy: -65.046179 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -159.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.949308 (E_RNA) where: Base-Base interactions energy: -103.492 where: short stacking energy: -42.846 Base-Backbone interact. energy: -0.092 local terms energy: -56.365205 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -145.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.308732 (E_RNA) where: Base-Base interactions energy: -94.976 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.337 local terms energy: -49.996258 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -10.551 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -213.205566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.267606 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.036 local terms energy: -73.607652 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -209.673103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716136 (E_RNA) where: Base-Base interactions energy: -140.839 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.145 local terms energy: -68.731594 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -187.024325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.142143 (E_RNA) where: Base-Base interactions energy: -119.650 where: short stacking energy: -55.969 Base-Backbone interact. energy: 0.033 local terms energy: -67.524945 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -194.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.680232 (E_RNA) where: Base-Base interactions energy: -130.833 where: short stacking energy: -42.635 Base-Backbone interact. energy: 1.010 local terms energy: -64.857690 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -183.358822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.358822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.540772 (E_RNA) where: Base-Base interactions energy: -124.932 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.646 local terms energy: -57.962937 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -197.048696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.048696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.071557 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.625 local terms energy: -65.598468 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -172.328333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.430954 (E_RNA) where: Base-Base interactions energy: -115.024 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.126 local terms energy: -57.280892 where: bonds (distance) C4'-P energy: -7.841 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -167.590869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.590869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.606037 (E_RNA) where: Base-Base interactions energy: -113.870 where: short stacking energy: -50.246 Base-Backbone interact. energy: -0.599 local terms energy: -53.137459 where: bonds (distance) C4'-P energy: -6.713 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -146.564902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.564902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.615384 (E_RNA) where: Base-Base interactions energy: -87.663 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.170 local terms energy: -58.782109 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -148.684387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.684387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.736834 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -41.701 Base-Backbone interact. energy: -0.009 local terms energy: -55.192577 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -218.634401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.634401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.642461 (E_RNA) where: Base-Base interactions energy: -151.607 where: short stacking energy: -62.942 Base-Backbone interact. energy: -0.190 local terms energy: -66.845767 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -205.649316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.649316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.649316 (E_RNA) where: Base-Base interactions energy: -139.861 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.563 local terms energy: -65.225675 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -189.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.134720 (E_RNA) where: Base-Base interactions energy: -126.849 where: short stacking energy: -62.838 Base-Backbone interact. energy: -0.013 local terms energy: -62.272872 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -194.646957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.646957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.664308 (E_RNA) where: Base-Base interactions energy: -128.508 where: short stacking energy: -48.438 Base-Backbone interact. energy: -0.018 local terms energy: -66.138852 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -185.051547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.051547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.523963 (E_RNA) where: Base-Base interactions energy: -124.917 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.242 local terms energy: -60.364962 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -183.814223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.814223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.814223 (E_RNA) where: Base-Base interactions energy: -118.115 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.010 local terms energy: -65.688453 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -167.354404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.354404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.383816 (E_RNA) where: Base-Base interactions energy: -114.949 where: short stacking energy: -52.207 Base-Backbone interact. energy: -0.017 local terms energy: -52.417862 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -151.968349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.968349 (E_RNA) where: Base-Base interactions energy: -99.287 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.473 local terms energy: -52.209172 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -158.362430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.362430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.384838 (E_RNA) where: Base-Base interactions energy: -103.168 where: short stacking energy: -39.272 Base-Backbone interact. energy: -0.080 local terms energy: -55.136384 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -166.609472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.609472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.639498 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.098 local terms energy: -62.515600 where: bonds (distance) C4'-P energy: -8.275 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -206.801187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.801187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.807041 (E_RNA) where: Base-Base interactions energy: -143.038 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.120 local terms energy: -63.649131 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -220.742981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.742981 (E_RNA) where: Base-Base interactions energy: -156.342 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.915 local terms energy: -63.485876 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -0.820 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -200.057637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.057637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.057637 (E_RNA) where: Base-Base interactions energy: -128.712 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.004 local terms energy: -71.341558 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -195.447531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.458557 (E_RNA) where: Base-Base interactions energy: -128.688 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.108 local terms energy: -66.662485 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -174.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.174364 (E_RNA) where: Base-Base interactions energy: -108.685 where: short stacking energy: -48.478 Base-Backbone interact. energy: 0.511 local terms energy: -66.000391 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -174.162758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.162758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194835 (E_RNA) where: Base-Base interactions energy: -119.138 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.007 local terms energy: -55.049367 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -170.040412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.040412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.051818 (E_RNA) where: Base-Base interactions energy: -107.710 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.005 local terms energy: -62.337256 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -170.019756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.019756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.073602 (E_RNA) where: Base-Base interactions energy: -118.537 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.124 local terms energy: -51.412079 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -152.339110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.362999 (E_RNA) where: Base-Base interactions energy: -104.994 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.723 local terms energy: -46.646563 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -8.606 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -159.417697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.417697 (E_RNA) where: Base-Base interactions energy: -102.287 where: short stacking energy: -40.695 Base-Backbone interact. energy: -0.393 local terms energy: -56.738554 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -12.197 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -216.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.029603 (E_RNA) where: Base-Base interactions energy: -150.945 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.337 local terms energy: -64.747392 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -222.675597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.675597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.675597 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.062 local terms energy: -70.721033 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -191.734063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.734063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.751578 (E_RNA) where: Base-Base interactions energy: -127.434 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.065 local terms energy: -64.253218 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -180.508031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.508031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.536507 (E_RNA) where: Base-Base interactions energy: -114.183 where: short stacking energy: -55.473 Base-Backbone interact. energy: -0.000 local terms energy: -66.352952 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -182.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.990477 (E_RNA) where: Base-Base interactions energy: -115.626 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.659 local terms energy: -66.705657 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -13.443 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: 295 Temperature: 1.150000 Total energy: -186.095190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.095190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.410244 (E_RNA) where: Base-Base interactions energy: -126.410 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.014 local terms energy: -59.986816 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -162.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.725355 (E_RNA) where: Base-Base interactions energy: -108.006 where: short stacking energy: -59.370 Base-Backbone interact. energy: 1.383 local terms energy: -56.102400 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -2.398 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -174.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.171738 (E_RNA) where: Base-Base interactions energy: -112.535 where: short stacking energy: -55.974 Base-Backbone interact. energy: 0.396 local terms energy: -62.032221 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -155.151217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.151217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.181822 (E_RNA) where: Base-Base interactions energy: -100.960 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.307 local terms energy: -53.914391 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -162.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.047900 (E_RNA) where: Base-Base interactions energy: -102.259 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.585 local terms energy: -59.203967 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -216.758411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758411 (E_RNA) where: Base-Base interactions energy: -147.840 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.516 local terms energy: -68.402906 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -208.039000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.114481 (E_RNA) where: Base-Base interactions energy: -145.450 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.065 local terms energy: -62.599645 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -198.620160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.620160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.681974 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.015 local terms energy: -70.277787 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -184.620753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.620753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.701643 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.641 local terms energy: -60.509441 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -191.997415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.156249 (E_RNA) where: Base-Base interactions energy: -122.132 where: short stacking energy: -61.773 Base-Backbone interact. energy: -0.123 local terms energy: -69.900473 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -168.538401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.538401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.539126 (E_RNA) where: Base-Base interactions energy: -110.027 where: short stacking energy: -55.673 Base-Backbone interact. energy: -0.230 local terms energy: -58.281964 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -178.075141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.080852 (E_RNA) where: Base-Base interactions energy: -114.697 where: short stacking energy: -53.600 Base-Backbone interact. energy: -0.087 local terms energy: -63.296818 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -171.463363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.463363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.574119 (E_RNA) where: Base-Base interactions energy: -112.557 where: short stacking energy: -50.425 Base-Backbone interact. energy: -0.099 local terms energy: -58.917637 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -154.015780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.015780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.059685 (E_RNA) where: Base-Base interactions energy: -87.440 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.055 local terms energy: -66.563918 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -164.685544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.685544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.735198 (E_RNA) where: Base-Base interactions energy: -108.506 where: short stacking energy: -39.776 Base-Backbone interact. energy: 0.101 local terms energy: -56.330459 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -206.930009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.930009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.930009 (E_RNA) where: Base-Base interactions energy: -138.820 where: short stacking energy: -51.241 Base-Backbone interact. energy: -1.046 local terms energy: -67.063621 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -208.454600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.510807 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.272 local terms energy: -70.723787 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -185.791278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.791278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.826863 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.197 local terms energy: -68.404239 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -172.310734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.310734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.320509 (E_RNA) where: Base-Base interactions energy: -113.307 where: short stacking energy: -59.611 Base-Backbone interact. energy: -0.414 local terms energy: -58.599543 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -196.429292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.429292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.474958 (E_RNA) where: Base-Base interactions energy: -140.499 where: short stacking energy: -52.156 Base-Backbone interact. energy: -1.456 local terms energy: -54.520356 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -171.678338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.729497 (E_RNA) where: Base-Base interactions energy: -111.952 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.180 local terms energy: -59.597512 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -187.607245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.607245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.708992 (E_RNA) where: Base-Base interactions energy: -119.547 where: short stacking energy: -49.844 Base-Backbone interact. energy: 0.858 local terms energy: -69.020214 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -138.051070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.084265 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.340 local terms energy: -53.019558 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -161.839087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.839087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.849247 (E_RNA) where: Base-Base interactions energy: -109.860 where: short stacking energy: -47.252 Base-Backbone interact. energy: 1.988 local terms energy: -53.977509 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -132.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.648437 (E_RNA) where: Base-Base interactions energy: -82.581 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.105 local terms energy: -49.962867 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -215.160915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.160915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200406 (E_RNA) where: Base-Base interactions energy: -142.804 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.094 local terms energy: -72.301628 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -210.790744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.815079 (E_RNA) where: Base-Base interactions energy: -149.018 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.247 local terms energy: -61.550108 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -196.631638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631638 (E_RNA) where: Base-Base interactions energy: -131.058 where: short stacking energy: -67.888 Base-Backbone interact. energy: -0.135 local terms energy: -65.438038 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -185.882041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.882041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.934835 (E_RNA) where: Base-Base interactions energy: -115.737 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.017 local terms energy: -70.181136 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -181.317638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.317638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.361128 (E_RNA) where: Base-Base interactions energy: -126.607 where: short stacking energy: -57.697 Base-Backbone interact. energy: 0.405 local terms energy: -55.158824 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -182.137553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.137553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180994 (E_RNA) where: Base-Base interactions energy: -117.293 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.092 local terms energy: -64.796338 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -182.111708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.111708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.180826 (E_RNA) where: Base-Base interactions energy: -120.957 where: short stacking energy: -51.781 Base-Backbone interact. energy: 2.611 local terms energy: -63.835229 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -170.414428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.414428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.414428 (E_RNA) where: Base-Base interactions energy: -113.474 where: short stacking energy: -40.480 Base-Backbone interact. energy: -1.000 local terms energy: -55.940314 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -6.760 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -181.857841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.857841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.857841 (E_RNA) where: Base-Base interactions energy: -117.625 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.006 local terms energy: -64.226810 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -12.471 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -152.174395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.174395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182442 (E_RNA) where: Base-Base interactions energy: -104.698 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.141 local terms energy: -47.343870 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -220.331773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.331773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.331773 (E_RNA) where: Base-Base interactions energy: -157.640 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.099 local terms energy: -62.592426 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -206.888230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.888230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899852 (E_RNA) where: Base-Base interactions energy: -140.818 where: short stacking energy: -57.305 Base-Backbone interact. energy: -0.261 local terms energy: -65.820794 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -184.879358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.897309 (E_RNA) where: Base-Base interactions energy: -117.112 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.331 local terms energy: -67.454677 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -174.335462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.335462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.362615 (E_RNA) where: Base-Base interactions energy: -117.013 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.103 local terms energy: -57.246423 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -192.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.234686 (E_RNA) where: Base-Base interactions energy: -129.284 where: short stacking energy: -52.405 Base-Backbone interact. energy: -0.451 local terms energy: -62.499734 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -170.790995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.790995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790995 (E_RNA) where: Base-Base interactions energy: -112.638 where: short stacking energy: -50.227 Base-Backbone interact. energy: 0.131 local terms energy: -58.284201 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -14.400 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -183.342856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.342856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.342856 (E_RNA) where: Base-Base interactions energy: -123.024 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.083 local terms energy: -60.235477 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -10.861 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -154.993422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.993422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.993422 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.062 local terms energy: -52.940445 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -8.137 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -161.717162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.717162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.766966 (E_RNA) where: Base-Base interactions energy: -115.475 where: short stacking energy: -40.170 Base-Backbone interact. energy: 0.383 local terms energy: -46.674639 where: bonds (distance) C4'-P energy: -5.630 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -156.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.992708 (E_RNA) where: Base-Base interactions energy: -101.660 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.012 local terms energy: -55.320318 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -220.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066689 (E_RNA) where: Base-Base interactions energy: -155.390 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.295 local terms energy: -64.382144 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -206.224744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.224744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.347523 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -60.813 Base-Backbone interact. energy: -0.269 local terms energy: -67.214462 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -193.813332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.952616 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -60.239 Base-Backbone interact. energy: 0.269 local terms energy: -72.080532 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -190.416456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.416456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.448838 (E_RNA) where: Base-Base interactions energy: -125.011 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.041 local terms energy: -65.396735 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -188.559803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.559803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.559803 (E_RNA) where: Base-Base interactions energy: -117.496 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.016 local terms energy: -71.047773 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -13.945 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: 300 Temperature: 1.150000 Total energy: -171.044029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.044029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.210533 (E_RNA) where: Base-Base interactions energy: -113.171 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.153 local terms energy: -57.886096 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -173.094468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.094468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.094468 (E_RNA) where: Base-Base interactions energy: -109.806 where: short stacking energy: -42.174 Base-Backbone interact. energy: -0.795 local terms energy: -62.493460 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -146.178073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.178073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.228182 (E_RNA) where: Base-Base interactions energy: -95.470 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.204 local terms energy: -50.554755 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -169.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.897687 (E_RNA) where: Base-Base interactions energy: -120.448 where: short stacking energy: -44.028 Base-Backbone interact. energy: -1.250 local terms energy: -48.199780 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -151.660172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.660172 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.556 local terms energy: -50.697537 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -9.179 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -219.577133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.652490 (E_RNA) where: Base-Base interactions energy: -147.947 where: short stacking energy: -52.865 Base-Backbone interact. energy: -0.203 local terms energy: -71.502089 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -198.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.995352 (E_RNA) where: Base-Base interactions energy: -130.187 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.500 local terms energy: -68.307728 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -208.536815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.545184 (E_RNA) where: Base-Base interactions energy: -148.371 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.666 local terms energy: -59.508059 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -190.187056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.187056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.247347 (E_RNA) where: Base-Base interactions energy: -129.296 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.001 local terms energy: -60.950359 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -181.220461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.220461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309711 (E_RNA) where: Base-Base interactions energy: -122.537 where: short stacking energy: -52.406 Base-Backbone interact. energy: -0.193 local terms energy: -58.580109 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -1.409 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -173.577405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.577405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.621655 (E_RNA) where: Base-Base interactions energy: -102.632 where: short stacking energy: -55.276 Base-Backbone interact. energy: -0.005 local terms energy: -70.984128 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -166.550564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.566814 (E_RNA) where: Base-Base interactions energy: -103.408 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.121 local terms energy: -63.038124 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -142.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858857 (E_RNA) where: Base-Base interactions energy: -91.858 where: short stacking energy: -37.352 Base-Backbone interact. energy: -0.487 local terms energy: -50.513987 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -147.327269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.541183 (E_RNA) where: Base-Base interactions energy: -93.097 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.465 local terms energy: -53.978653 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -158.525160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.525160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.728702 (E_RNA) where: Base-Base interactions energy: -108.293 where: short stacking energy: -44.997 Base-Backbone interact. energy: -0.009 local terms energy: -50.426388 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -9.378 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -207.646951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.646951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.646951 (E_RNA) where: Base-Base interactions energy: -132.958 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.340 local terms energy: -74.349400 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -17.499 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -220.164952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.287253 (E_RNA) where: Base-Base interactions energy: -150.654 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.247 local terms energy: -69.386098 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -212.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.706553 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.104 local terms energy: -63.959839 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -17.086 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: 302 Temperature: 1.050000 Total energy: -186.152298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.152298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.152298 (E_RNA) where: Base-Base interactions energy: -126.313 where: short stacking energy: -38.067 Base-Backbone interact. energy: 2.080 local terms energy: -61.919646 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -8.936 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -186.990948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.990948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.145545 (E_RNA) where: Base-Base interactions energy: -133.495 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.070 local terms energy: -53.580545 where: bonds (distance) C4'-P energy: -8.018 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -187.326183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.326183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.416907 (E_RNA) where: Base-Base interactions energy: -121.521 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.689 local terms energy: -65.206742 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -179.890605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.890605 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.105 local terms energy: -57.021607 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -148.551549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.614990 (E_RNA) where: Base-Base interactions energy: -100.437 where: short stacking energy: -47.756 Base-Backbone interact. energy: -0.021 local terms energy: -48.156992 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -171.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.367840 (E_RNA) where: Base-Base interactions energy: -114.978 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.016 local terms energy: -56.374458 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -148.728521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.728521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.795843 (E_RNA) where: Base-Base interactions energy: -97.113 where: short stacking energy: -42.454 Base-Backbone interact. energy: -0.194 local terms energy: -51.489690 where: bonds (distance) C4'-P energy: -5.746 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -213.470730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.470730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.617295 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -63.459 Base-Backbone interact. energy: -0.003 local terms energy: -69.879787 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -219.190698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.190698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.322480 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.647 local terms energy: -72.049571 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -205.989664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.989664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.009586 (E_RNA) where: Base-Base interactions energy: -140.382 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.100 local terms energy: -65.527213 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -192.075531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.080945 (E_RNA) where: Base-Base interactions energy: -125.813 where: short stacking energy: -52.408 Base-Backbone interact. energy: -0.188 local terms energy: -66.079831 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -185.226600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.226600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.248179 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.091 local terms energy: -64.806952 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -183.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.560125 (E_RNA) where: Base-Base interactions energy: -115.831 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.009 local terms energy: -67.719432 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -161.789827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.789827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.799306 (E_RNA) where: Base-Base interactions energy: -109.358 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.103 local terms energy: -52.337848 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -170.128568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.142443 (E_RNA) where: Base-Base interactions energy: -113.123 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.080 local terms energy: -56.939054 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -143.499776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499776 (E_RNA) where: Base-Base interactions energy: -89.126 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.354 local terms energy: -54.019194 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -6.992 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -151.407776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.407776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.908231 (E_RNA) where: Base-Base interactions energy: -103.498 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.065 local terms energy: -48.344867 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -223.135491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.135491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.229961 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.749 local terms energy: -69.829533 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -203.717714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.818624 (E_RNA) where: Base-Base interactions energy: -135.304 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.235 local terms energy: -68.279582 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -198.875111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.875111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.035400 (E_RNA) where: Base-Base interactions energy: -137.514 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.002 local terms energy: -61.519780 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -192.570827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.570827 (E_RNA) where: Base-Base interactions energy: -127.059 where: short stacking energy: -42.683 Base-Backbone interact. energy: -0.242 local terms energy: -65.269309 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -11.105 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: 304 Temperature: 1.100000 Total energy: -187.823654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.823654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.859354 (E_RNA) where: Base-Base interactions energy: -120.883 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.679 local terms energy: -66.297626 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -174.707585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.707585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.913997 (E_RNA) where: Base-Base interactions energy: -114.633 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.367 local terms energy: -59.913727 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -170.453120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.453120 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.007 local terms energy: -57.490847 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -12.830 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -161.439705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.439705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.882055 (E_RNA) where: Base-Base interactions energy: -99.049 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.227 local terms energy: -62.605669 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -177.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306172 (E_RNA) where: Base-Base interactions energy: -114.699 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.260 local terms energy: -62.347264 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -17.563 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -145.758767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.883728 (E_RNA) where: Base-Base interactions energy: -99.457 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.323 local terms energy: -46.104129 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -222.285572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.285572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.337206 (E_RNA) where: Base-Base interactions energy: -151.679 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.356 local terms energy: -70.302592 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -204.282032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.282032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358349 (E_RNA) where: Base-Base interactions energy: -133.451 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.292 local terms energy: -70.615177 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -212.750156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.750156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.995014 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.002 local terms energy: -69.348609 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -197.669252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.669252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.687625 (E_RNA) where: Base-Base interactions energy: -127.540 where: short stacking energy: -62.035 Base-Backbone interact. energy: 0.421 local terms energy: -70.567828 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -182.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.386060 (E_RNA) where: Base-Base interactions energy: -116.137 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.467 local terms energy: -65.782405 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -10.301 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: 305 Temperature: 1.150000 Total energy: -189.896545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.902637 (E_RNA) where: Base-Base interactions energy: -125.416 where: short stacking energy: -55.785 Base-Backbone interact. energy: -0.007 local terms energy: -64.480579 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -167.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.629427 (E_RNA) where: Base-Base interactions energy: -111.012 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.294 local terms energy: -56.322674 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -170.996762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.996762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127952 (E_RNA) where: Base-Base interactions energy: -114.996 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.033 local terms energy: -56.098752 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -144.778333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.778333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.778333 (E_RNA) where: Base-Base interactions energy: -99.094 where: short stacking energy: -43.964 Base-Backbone interact. energy: 0.662 local terms energy: -46.346352 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -4.765 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -141.275933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.275933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287148 (E_RNA) where: Base-Base interactions energy: -95.544 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.979 local terms energy: -44.764032 where: bonds (distance) C4'-P energy: -4.656 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -213.573544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.573544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.669906 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.233 local terms energy: -60.477300 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -204.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649140 (E_RNA) where: Base-Base interactions energy: -144.559 where: short stacking energy: -65.567 Base-Backbone interact. energy: -0.001 local terms energy: -60.088579 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -200.907856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193899 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.018 local terms energy: -69.580962 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -195.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.982976 (E_RNA) where: Base-Base interactions energy: -126.055 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.055 local terms energy: -69.873658 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -186.752440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.752440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.111420 (E_RNA) where: Base-Base interactions energy: -124.577 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.029 local terms energy: -62.505385 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -178.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.093902 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.012 local terms energy: -62.526667 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -170.152835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894027 (E_RNA) where: Base-Base interactions energy: -117.338 where: short stacking energy: -48.311 Base-Backbone interact. energy: 0.856 local terms energy: -54.411579 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -161.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.627299 (E_RNA) where: Base-Base interactions energy: -109.568 where: short stacking energy: -41.391 Base-Backbone interact. energy: 0.756 local terms energy: -52.815391 where: bonds (distance) C4'-P energy: -7.244 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -173.396723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.419836 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -50.486 Base-Backbone interact. energy: 0.142 local terms energy: -47.018953 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -140.910786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.910786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.910786 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.417 local terms energy: -52.785100 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -5.991 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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -220.569070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.637159 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.504 local terms energy: -65.214559 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -203.673593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.673593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.716721 (E_RNA) where: Base-Base interactions energy: -131.179 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.053 local terms energy: -72.485232 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -195.393161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.393161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.543576 (E_RNA) where: Base-Base interactions energy: -131.832 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.000 local terms energy: -63.711858 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -194.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822031 (E_RNA) where: Base-Base interactions energy: -133.267 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.155 local terms energy: -61.400433 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -190.129905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.129905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.212603 (E_RNA) where: Base-Base interactions energy: -123.919 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.243 local terms energy: -66.050657 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -169.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.685049 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.368 local terms energy: -60.849500 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -157.840588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.840588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.876778 (E_RNA) where: Base-Base interactions energy: -102.487 where: short stacking energy: -34.750 Base-Backbone interact. energy: -0.428 local terms energy: -54.961646 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -157.339429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.339429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.339429 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.024 local terms energy: -52.966774 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -174.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.800553 (E_RNA) where: Base-Base interactions energy: -114.547 where: short stacking energy: -49.726 Base-Backbone interact. energy: -0.409 local terms energy: -59.845078 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -144.583766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.583766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647609 (E_RNA) where: Base-Base interactions energy: -87.792 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.097 local terms energy: -56.758639 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -217.785179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.785179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.797441 (E_RNA) where: Base-Base interactions energy: -146.690 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.211 local terms energy: -70.896213 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -219.745655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.891456 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.092 local terms energy: -76.966265 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -206.976405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.976405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.221320 (E_RNA) where: Base-Base interactions energy: -145.112 where: short stacking energy: -59.956 Base-Backbone interact. energy: -0.243 local terms energy: -61.866503 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -194.587837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.587837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.943754 (E_RNA) where: Base-Base interactions energy: -130.210 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.177 local terms energy: -64.557210 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -193.544860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.544860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.592656 (E_RNA) where: Base-Base interactions energy: -130.616 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.064 local terms energy: -62.912527 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -162.357950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.357950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.363247 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.079 local terms energy: -51.774593 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -150.562234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.562234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.583702 (E_RNA) where: Base-Base interactions energy: -97.603 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.496 local terms energy: -52.483967 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -156.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.917124 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -43.509 Base-Backbone interact. energy: -0.797 local terms energy: -41.455319 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -141.357844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.357844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.498952 (E_RNA) where: Base-Base interactions energy: -90.183 where: short stacking energy: -42.458 Base-Backbone interact. energy: 0.113 local terms energy: -51.428277 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -8.459 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -147.406069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.406069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.477325 (E_RNA) where: Base-Base interactions energy: -95.532 where: short stacking energy: -32.918 Base-Backbone interact. energy: 0.966 local terms energy: -52.910802 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -207.566749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.566749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.566749 (E_RNA) where: Base-Base interactions energy: -139.102 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.192 local terms energy: -68.272775 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -204.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.767892 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.005 local terms energy: -66.614668 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -186.194155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.194155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.237248 (E_RNA) where: Base-Base interactions energy: -132.940 where: short stacking energy: -56.145 Base-Backbone interact. energy: 1.864 local terms energy: -55.161550 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -197.201031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.201031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.201031 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -56.299 Base-Backbone interact. energy: 0.308 local terms energy: -57.087195 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -190.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868615 (E_RNA) where: Base-Base interactions energy: -129.015 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.020 local terms energy: -61.832875 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -169.963380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.963380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.031975 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.201 local terms energy: -57.817597 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -166.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.221365 (E_RNA) where: Base-Base interactions energy: -118.758 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.171 local terms energy: -47.291973 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -8.402 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -154.439504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.439504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.470666 (E_RNA) where: Base-Base interactions energy: -106.334 where: short stacking energy: -53.653 Base-Backbone interact. energy: -0.026 local terms energy: -48.110849 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -150.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.453532 (E_RNA) where: Base-Base interactions energy: -97.999 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.078 local terms energy: -52.376281 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -137.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.104776 (E_RNA) where: Base-Base interactions energy: -82.190 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.383 local terms energy: -55.531515 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -209.741256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.741256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.777791 (E_RNA) where: Base-Base interactions energy: -136.922 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.031 local terms energy: -72.825130 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -207.567920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.567920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.647845 (E_RNA) where: Base-Base interactions energy: -142.662 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.294 local terms energy: -64.692072 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -191.518965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.518965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.518965 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -56.085 Base-Backbone interact. energy: -0.030 local terms energy: -62.404541 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -206.636880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.910414 (E_RNA) where: Base-Base interactions energy: -134.659 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.052 local terms energy: -72.199595 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -171.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.117183 (E_RNA) where: Base-Base interactions energy: -104.185 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.355 local terms energy: -66.577259 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -181.004990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.004990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.004990 (E_RNA) where: Base-Base interactions energy: -126.643 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.070 local terms energy: -54.292035 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -11.801 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: 310 Temperature: 1.200000 Total energy: -159.994878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.994878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.008396 (E_RNA) where: Base-Base interactions energy: -104.616 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.020 local terms energy: -55.372547 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -172.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.248983 (E_RNA) where: Base-Base interactions energy: -117.185 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.007 local terms energy: -55.057019 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -161.001986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.001986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.131603 (E_RNA) where: Base-Base interactions energy: -112.710 where: short stacking energy: -52.419 Base-Backbone interact. energy: 0.163 local terms energy: -48.585103 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.387 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -161.842720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.842720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.296847 (E_RNA) where: Base-Base interactions energy: -102.089 where: short stacking energy: -42.367 Base-Backbone interact. energy: -0.093 local terms energy: -60.115689 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -208.258427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.258427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258427 (E_RNA) where: Base-Base interactions energy: -136.318 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.005 local terms energy: -71.935855 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -17.193 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -208.331362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.383448 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.533 local terms energy: -59.750776 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -9.215 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -201.905898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.906998 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.376 local terms energy: -64.289689 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -188.642192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.642192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.642192 (E_RNA) where: Base-Base interactions energy: -128.807 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.116 local terms energy: -59.719835 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -193.142598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.142598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.153709 (E_RNA) where: Base-Base interactions energy: -130.663 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.012 local terms energy: -62.477998 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -162.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.725371 (E_RNA) where: Base-Base interactions energy: -102.799 where: short stacking energy: -39.917 Base-Backbone interact. energy: -0.512 local terms energy: -59.414188 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -172.866937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.866937 (E_RNA) where: Base-Base interactions energy: -114.168 where: short stacking energy: -53.309 Base-Backbone interact. energy: -0.171 local terms energy: -58.527391 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -163.869088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.869088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.011657 (E_RNA) where: Base-Base interactions energy: -105.927 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.253 local terms energy: -57.831203 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -9.011 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -153.820769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.820769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.844110 (E_RNA) where: Base-Base interactions energy: -98.880 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.691 local terms energy: -54.273690 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -153.428954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.428954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.753371 (E_RNA) where: Base-Base interactions energy: -105.330 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.126 local terms energy: -48.296927 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -9.863 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -212.225563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.225563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.241614 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.188 local terms energy: -70.974745 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -200.454017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.454017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.512064 (E_RNA) where: Base-Base interactions energy: -132.540 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.008 local terms energy: -67.964446 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -209.511799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.511799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641383 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.024 local terms energy: -67.200352 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -184.036071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.036071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.084581 (E_RNA) where: Base-Base interactions energy: -114.808 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.062 local terms energy: -69.214589 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -184.208307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.208307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.235443 (E_RNA) where: Base-Base interactions energy: -117.248 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.004 local terms energy: -66.982974 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -164.577351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.858141 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -49.100 Base-Backbone interact. energy: -0.605 local terms energy: -65.887401 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -172.032102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.032102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.038853 (E_RNA) where: Base-Base interactions energy: -110.240 where: short stacking energy: -46.675 Base-Backbone interact. energy: -0.468 local terms energy: -61.330683 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -150.653725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.653725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.659910 (E_RNA) where: Base-Base interactions energy: -100.897 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.165 local terms energy: -49.597895 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -149.656849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.656849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.705271 (E_RNA) where: Base-Base interactions energy: -95.436 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.113 local terms energy: -54.155854 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -143.388594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.388594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.425562 (E_RNA) where: Base-Base interactions energy: -97.231 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.056 local terms energy: -46.138967 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -8.356 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -214.070011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094226 (E_RNA) where: Base-Base interactions energy: -142.587 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.000 local terms energy: -71.507067 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -203.348112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.348112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.352352 (E_RNA) where: Base-Base interactions energy: -136.920 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.030 local terms energy: -66.402303 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -206.451797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.451797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.461302 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.022 local terms energy: -64.257596 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -185.842394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.842394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.868791 (E_RNA) where: Base-Base interactions energy: -122.726 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.621 local terms energy: -62.521507 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -176.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.548574 (E_RNA) where: Base-Base interactions energy: -115.288 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.171 local terms energy: -61.089728 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -176.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.781574 (E_RNA) where: Base-Base interactions energy: -119.095 where: short stacking energy: -51.708 Base-Backbone interact. energy: 0.445 local terms energy: -58.131920 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -170.979946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.000302 (E_RNA) where: Base-Base interactions energy: -105.311 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.029 local terms energy: -65.660255 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -2.043 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -157.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.555737 (E_RNA) where: Base-Base interactions energy: -98.002 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.228 local terms energy: -59.324984 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -133.152746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.296380 (E_RNA) where: Base-Base interactions energy: -86.313 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.482 local terms energy: -46.500871 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -6.595 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -154.523396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.523396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.528298 (E_RNA) where: Base-Base interactions energy: -105.176 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.168 local terms energy: -49.183778 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -215.177149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.346421 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.069 local terms energy: -69.178956 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -209.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.309922 (E_RNA) where: Base-Base interactions energy: -141.224 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.315 local terms energy: -67.770834 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -189.714611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.714611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.933169 (E_RNA) where: Base-Base interactions energy: -127.886 where: short stacking energy: -53.640 Base-Backbone interact. energy: 0.025 local terms energy: -62.071765 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -191.889329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.889329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.889329 (E_RNA) where: Base-Base interactions energy: -127.291 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.043 local terms energy: -64.555612 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -14.404 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -182.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.493197 (E_RNA) where: Base-Base interactions energy: -129.880 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.021 local terms energy: -52.592283 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -170.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.581924 (E_RNA) where: Base-Base interactions energy: -113.929 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.213 local terms energy: -56.440738 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -171.538546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.538546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.674007 (E_RNA) where: Base-Base interactions energy: -117.496 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.793 local terms energy: -53.384279 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -171.771369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.771369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.774165 (E_RNA) where: Base-Base interactions energy: -113.710 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.289 local terms energy: -57.774969 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -153.233813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.252985 (E_RNA) where: Base-Base interactions energy: -104.648 where: short stacking energy: -37.857 Base-Backbone interact. energy: 1.696 local terms energy: -50.300786 where: bonds (distance) C4'-P energy: -6.172 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -140.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.618040 (E_RNA) where: Base-Base interactions energy: -97.807 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.219 local terms energy: -42.591712 where: bonds (distance) C4'-P energy: -7.440 bonds (distance) P-C4' energy: -9.331 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -7.611 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -222.322552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.322552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.322552 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -58.020 Base-Backbone interact. energy: -0.172 local terms energy: -72.846586 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.054 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: 315 Temperature: 0.950000 Total energy: -206.714430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.714430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.773351 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.099 local terms energy: -76.540169 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -195.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.748477 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.059 local terms energy: -62.133359 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -178.881159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.881159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.574214 (E_RNA) where: Base-Base interactions energy: -122.392 where: short stacking energy: -52.225 Base-Backbone interact. energy: 0.501 local terms energy: -57.682718 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -204.763311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.763311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763311 (E_RNA) where: Base-Base interactions energy: -142.034 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.033 local terms energy: -62.696553 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -16.766 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: 315 Temperature: 1.150000 Total energy: -170.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.071076 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -38.902 Base-Backbone interact. energy: 0.685 local terms energy: -46.924768 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -160.397337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.397337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.397337 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.021 local terms energy: -57.705636 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -172.830030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.830030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.874943 (E_RNA) where: Base-Base interactions energy: -111.780 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.202 local terms energy: -60.893526 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -143.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.148966 (E_RNA) where: Base-Base interactions energy: -95.559 where: short stacking energy: -46.031 Base-Backbone interact. energy: -0.085 local terms energy: -47.505692 where: bonds (distance) C4'-P energy: -5.044 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -148.341865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.341865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.341865 (E_RNA) where: Base-Base interactions energy: -99.214 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.372 local terms energy: -48.756427 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -6.467 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -214.982177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.982177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.998176 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.157 local terms energy: -63.580913 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -201.886187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983108 (E_RNA) where: Base-Base interactions energy: -131.769 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.502 local terms energy: -69.712478 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -197.190941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.190941 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -50.425 Base-Backbone interact. energy: -0.180 local terms energy: -65.612529 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -189.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.643968 (E_RNA) where: Base-Base interactions energy: -125.315 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.222 local terms energy: -64.107111 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -185.283902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.283902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.283902 (E_RNA) where: Base-Base interactions energy: -124.153 where: short stacking energy: -52.448 Base-Backbone interact. energy: 1.263 local terms energy: -62.394747 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -186.493047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.493047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641662 (E_RNA) where: Base-Base interactions energy: -120.757 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.001 local terms energy: -65.883313 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -186.619958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.958709 (E_RNA) where: Base-Base interactions energy: -123.652 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.042 local terms energy: -63.265035 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -168.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.688316 (E_RNA) where: Base-Base interactions energy: -115.197 where: short stacking energy: -52.084 Base-Backbone interact. energy: -0.302 local terms energy: -53.189524 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -153.710621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.710621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.791326 (E_RNA) where: Base-Base interactions energy: -98.202 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.402 local terms energy: -55.187332 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -137.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.598063 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.068 local terms energy: -49.160627 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -211.074262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.074262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.147597 (E_RNA) where: Base-Base interactions energy: -143.532 where: short stacking energy: -52.097 Base-Backbone interact. energy: -0.172 local terms energy: -67.444178 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -213.178663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.178663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.283083 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.124 local terms energy: -73.058946 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -210.048149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.048149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.048149 (E_RNA) where: Base-Base interactions energy: -130.067 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.033 local terms energy: -79.948221 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -19.601 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: 317 Temperature: 1.050000 Total energy: -190.294788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.294788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.294788 (E_RNA) where: Base-Base interactions energy: -133.077 where: short stacking energy: -50.375 Base-Backbone interact. energy: 0.113 local terms energy: -57.330520 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -175.576898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.576898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.650857 (E_RNA) where: Base-Base interactions energy: -108.463 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.006 local terms energy: -67.182361 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -168.086066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.086066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.086066 (E_RNA) where: Base-Base interactions energy: -114.320 where: short stacking energy: -44.657 Base-Backbone interact. energy: -0.875 local terms energy: -52.891583 where: bonds (distance) C4'-P energy: -8.693 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -10.530 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: 317 Temperature: 1.200000 Total energy: -170.596846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.596846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.596846 (E_RNA) where: Base-Base interactions energy: -113.813 where: short stacking energy: -50.622 Base-Backbone interact. energy: -0.154 local terms energy: -56.629208 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.899 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -165.577980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.577980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.608480 (E_RNA) where: Base-Base interactions energy: -107.857 where: short stacking energy: -46.727 Base-Backbone interact. energy: -0.434 local terms energy: -57.317216 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -163.585645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.585645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.874804 (E_RNA) where: Base-Base interactions energy: -109.983 where: short stacking energy: -47.913 Base-Backbone interact. energy: 0.862 local terms energy: -54.753596 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -122.313315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.313315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.343616 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -33.752 Base-Backbone interact. energy: -1.034 local terms energy: -47.360562 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -210.900890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.928026 (E_RNA) where: Base-Base interactions energy: -145.901 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.141 local terms energy: -64.886341 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -203.908979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.908979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.918259 (E_RNA) where: Base-Base interactions energy: -133.044 where: short stacking energy: -50.406 Base-Backbone interact. energy: -0.132 local terms energy: -70.742041 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -182.655311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.655311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.675758 (E_RNA) where: Base-Base interactions energy: -120.531 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.233 local terms energy: -61.911481 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -203.364430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.364430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393246 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.311 local terms energy: -76.215525 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -182.899134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.899134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899742 (E_RNA) where: Base-Base interactions energy: -123.675 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.241 local terms energy: -58.983778 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -193.756704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.756704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.921997 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.336 local terms energy: -58.150669 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -169.997197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.066799 (E_RNA) where: Base-Base interactions energy: -111.053 where: short stacking energy: -46.551 Base-Backbone interact. energy: 0.311 local terms energy: -59.324782 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -172.956192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.956192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.982000 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -50.496 Base-Backbone interact. energy: -0.147 local terms energy: -59.397243 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -139.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.231625 (E_RNA) where: Base-Base interactions energy: -84.948 where: short stacking energy: -46.086 Base-Backbone interact. energy: -0.142 local terms energy: -55.142257 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -128.226477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.226477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.241599 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.158 local terms energy: -51.662905 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -216.731260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.731260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.731260 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.098 local terms energy: -72.572395 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -205.064771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.064771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.064771 (E_RNA) where: Base-Base interactions energy: -135.639 where: short stacking energy: -50.746 Base-Backbone interact. energy: -0.926 local terms energy: -68.499631 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -14.122 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: 319 Temperature: 1.000000 Total energy: -188.374457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.374457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.374457 (E_RNA) where: Base-Base interactions energy: -123.178 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.002 local terms energy: -65.194367 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -198.369846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.369846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.427395 (E_RNA) where: Base-Base interactions energy: -128.366 where: short stacking energy: -57.072 Base-Backbone interact. energy: -0.003 local terms energy: -70.058413 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -185.061338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.061338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.593587 (E_RNA) where: Base-Base interactions energy: -121.720 where: short stacking energy: -49.480 Base-Backbone interact. energy: -0.160 local terms energy: -63.713260 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -187.137191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.137191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462802 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.247 local terms energy: -65.229824 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -141.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.942219 (E_RNA) where: Base-Base interactions energy: -97.717 where: short stacking energy: -35.839 Base-Backbone interact. energy: 0.467 local terms energy: -44.691845 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -153.169167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.169167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.691409 (E_RNA) where: Base-Base interactions energy: -95.443 where: short stacking energy: -41.283 Base-Backbone interact. energy: 0.490 local terms energy: -58.738906 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -167.639364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.639364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.662546 (E_RNA) where: Base-Base interactions energy: -120.613 where: short stacking energy: -48.528 Base-Backbone interact. energy: -1.249 local terms energy: -45.800539 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -3.401 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -145.175306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.175306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.216129 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.502 local terms energy: -54.781594 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -214.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.278227 (E_RNA) where: Base-Base interactions energy: -151.078 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.205 local terms energy: -62.995740 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -204.261419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.261419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.466263 (E_RNA) where: Base-Base interactions energy: -137.495 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.198 local terms energy: -66.773289 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -201.816885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.937280 (E_RNA) where: Base-Base interactions energy: -128.973 where: short stacking energy: -67.227 Base-Backbone interact. energy: -0.044 local terms energy: -72.919705 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -193.784442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.786972 (E_RNA) where: Base-Base interactions energy: -137.317 where: short stacking energy: -52.234 Base-Backbone interact. energy: -0.053 local terms energy: -56.416835 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -9.726 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -182.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.114036 (E_RNA) where: Base-Base interactions energy: -128.285 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.011 local terms energy: -53.818002 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -181.908131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.908131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.915095 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -50.672 Base-Backbone interact. energy: -0.125 local terms energy: -62.068651 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -151.286025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.286025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.292869 (E_RNA) where: Base-Base interactions energy: -102.374 where: short stacking energy: -45.568 Base-Backbone interact. energy: -0.150 local terms energy: -48.769189 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -153.405336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.405336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.485539 (E_RNA) where: Base-Base interactions energy: -96.816 where: short stacking energy: -55.635 Base-Backbone interact. energy: -0.002 local terms energy: -56.667402 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -169.046743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.046743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.194390 (E_RNA) where: Base-Base interactions energy: -103.853 where: short stacking energy: -53.503 Base-Backbone interact. energy: -0.001 local terms energy: -65.340450 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -158.460345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.460345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.490469 (E_RNA) where: Base-Base interactions energy: -109.573 where: short stacking energy: -40.888 Base-Backbone interact. energy: -1.328 local terms energy: -47.588863 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -203.512118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.512118 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -51.117 Base-Backbone interact. energy: -0.057 local terms energy: -63.928157 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -12.129 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: 321 Temperature: 0.950000 Total energy: -204.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.887111 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.052 local terms energy: -67.306241 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -20.270 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: 321 Temperature: 1.000000 Total energy: -201.242594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.242594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.283061 (E_RNA) where: Base-Base interactions energy: -140.107 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.193 local terms energy: -60.982687 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -192.275997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.399792 (E_RNA) where: Base-Base interactions energy: -133.166 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.364 local terms energy: -58.869307 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -198.710431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.710431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.716861 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.283 local terms energy: -65.297052 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -169.445469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.445469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.481405 (E_RNA) where: Base-Base interactions energy: -114.106 where: short stacking energy: -54.611 Base-Backbone interact. energy: -1.249 local terms energy: -54.126047 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -182.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.073308 (E_RNA) where: Base-Base interactions energy: -128.434 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.049 local terms energy: -54.590718 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -163.727704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.727704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.769136 (E_RNA) where: Base-Base interactions energy: -98.924 where: short stacking energy: -41.895 Base-Backbone interact. energy: 0.301 local terms energy: -65.146534 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -158.700723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.700723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.736617 (E_RNA) where: Base-Base interactions energy: -104.626 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.060 local terms energy: -54.051016 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -139.829788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.829788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.090138 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.327 local terms energy: -45.506085 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -205.568148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.568148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.568148 (E_RNA) where: Base-Base interactions energy: -131.604 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.013 local terms energy: -73.951256 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -208.477072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.477072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.477918 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -56.778 Base-Backbone interact. energy: -0.098 local terms energy: -69.996480 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -194.580242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.580242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.908393 (E_RNA) where: Base-Base interactions energy: -126.888 where: short stacking energy: -52.975 Base-Backbone interact. energy: 0.912 local terms energy: -68.932631 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -206.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.676174 (E_RNA) where: Base-Base interactions energy: -136.962 where: short stacking energy: -56.046 Base-Backbone interact. energy: -0.078 local terms energy: -69.636149 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -200.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.086977 (E_RNA) where: Base-Base interactions energy: -135.754 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.080 local terms energy: -64.252625 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -158.649055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.649055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.671271 (E_RNA) where: Base-Base interactions energy: -113.942 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.159 local terms energy: -44.569380 where: bonds (distance) C4'-P energy: -7.707 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -172.151879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.151879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.151879 (E_RNA) where: Base-Base interactions energy: -114.995 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.090 local terms energy: -57.066294 where: bonds (distance) C4'-P energy: -6.039 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -165.193551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.213691 (E_RNA) where: Base-Base interactions energy: -115.381 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.095 local terms energy: -49.737702 where: bonds (distance) C4'-P energy: -8.047 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -151.860797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.860797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.092431 (E_RNA) where: Base-Base interactions energy: -100.656 where: short stacking energy: -45.652 Base-Backbone interact. energy: -0.295 local terms energy: -51.141454 where: bonds (distance) C4'-P energy: -8.258 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -145.959327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.959327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.324950 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.175 local terms energy: -43.261278 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -7.850 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -213.713914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.713914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713914 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -70.612 Base-Backbone interact. energy: 0.185 local terms energy: -77.603438 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -198.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.775561 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.154 local terms energy: -61.796753 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -182.198184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.200622 (E_RNA) where: Base-Base interactions energy: -116.390 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.382 local terms energy: -65.428513 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -201.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.678502 (E_RNA) where: Base-Base interactions energy: -138.563 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.140 local terms energy: -62.975302 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -174.255429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.255429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.542945 (E_RNA) where: Base-Base interactions energy: -112.742 where: short stacking energy: -53.395 Base-Backbone interact. energy: -0.007 local terms energy: -61.793400 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -169.805984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.857240 (E_RNA) where: Base-Base interactions energy: -111.815 where: short stacking energy: -47.434 Base-Backbone interact. energy: 0.523 local terms energy: -58.564602 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -170.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.288293 (E_RNA) where: Base-Base interactions energy: -111.434 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.024 local terms energy: -58.830141 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -174.342099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.342099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.438540 (E_RNA) where: Base-Base interactions energy: -113.017 where: short stacking energy: -58.438 Base-Backbone interact. energy: -0.186 local terms energy: -61.235717 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -152.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.021158 (E_RNA) where: Base-Base interactions energy: -99.671 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.157 local terms energy: -52.193105 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -155.984524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.984524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.984524 (E_RNA) where: Base-Base interactions energy: -93.829 where: short stacking energy: -35.979 Base-Backbone interact. energy: -0.547 local terms energy: -61.609289 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -11.494 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -207.583448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.583448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.655217 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -66.022 Base-Backbone interact. energy: 0.086 local terms energy: -69.577726 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -195.306581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.306581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306581 (E_RNA) where: Base-Base interactions energy: -128.231 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.147 local terms energy: -66.927966 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -13.038 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: 324 Temperature: 1.000000 Total energy: -198.501947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.501947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.593516 (E_RNA) where: Base-Base interactions energy: -131.868 where: short stacking energy: -53.904 Base-Backbone interact. energy: -0.080 local terms energy: -66.644853 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -191.931605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.931605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.970222 (E_RNA) where: Base-Base interactions energy: -126.927 where: short stacking energy: -49.842 Base-Backbone interact. energy: -0.612 local terms energy: -64.431031 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -175.515488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.527328 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.018 local terms energy: -61.807314 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -173.339372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.339372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.536407 (E_RNA) where: Base-Base interactions energy: -107.586 where: short stacking energy: -51.645 Base-Backbone interact. energy: -0.198 local terms energy: -65.753326 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -171.422188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.422188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.578134 (E_RNA) where: Base-Base interactions energy: -111.602 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.714 local terms energy: -59.261758 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -159.281834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.281834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.281834 (E_RNA) where: Base-Base interactions energy: -104.640 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.077 local terms energy: -54.565351 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -7.098 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -140.087032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.087032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.190434 (E_RNA) where: Base-Base interactions energy: -86.529 where: short stacking energy: -32.806 Base-Backbone interact. energy: 0.303 local terms energy: -53.964143 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -165.421623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.421623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.491464 (E_RNA) where: Base-Base interactions energy: -111.494 where: short stacking energy: -48.098 Base-Backbone interact. energy: -0.414 local terms energy: -53.583808 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -1.950 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -193.297806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.297806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.351256 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -58.845 Base-Backbone interact. energy: -0.500 local terms energy: -69.440882 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -209.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.750981 (E_RNA) where: Base-Base interactions energy: -140.196 where: short stacking energy: -55.450 Base-Backbone interact. energy: -0.174 local terms energy: -69.381092 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -184.254179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.254179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254179 (E_RNA) where: Base-Base interactions energy: -120.650 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.004 local terms energy: -63.599943 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -12.771 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: 325 Temperature: 1.050000 Total energy: -191.643543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.687926 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.383 local terms energy: -72.143008 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -188.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.124644 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.367 local terms energy: -59.943875 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -166.227038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.227038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.251601 (E_RNA) where: Base-Base interactions energy: -109.683 where: short stacking energy: -46.402 Base-Backbone interact. energy: 0.555 local terms energy: -57.123426 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -129.805977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.805977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888399 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.076 local terms energy: -54.301432 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -162.838467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.838467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.025729 (E_RNA) where: Base-Base interactions energy: -102.685 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.033 local terms energy: -60.307883 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -167.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.332808 (E_RNA) where: Base-Base interactions energy: -109.002 where: short stacking energy: -50.147 Base-Backbone interact. energy: -0.105 local terms energy: -58.226704 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -158.606131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.606131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.615142 (E_RNA) where: Base-Base interactions energy: -107.553 where: short stacking energy: -40.027 Base-Backbone interact. energy: -1.393 local terms energy: -49.669657 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -1.763 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -209.137461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278451 (E_RNA) where: Base-Base interactions energy: -140.452 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.436 local terms energy: -68.390397 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -191.404531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.435182 (E_RNA) where: Base-Base interactions energy: -126.297 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.105 local terms energy: -65.033282 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -10.767 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -209.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.503770 (E_RNA) where: Base-Base interactions energy: -138.471 where: short stacking energy: -66.924 Base-Backbone interact. energy: -0.310 local terms energy: -70.723194 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -200.267270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.267270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763855 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -59.462 Base-Backbone interact. energy: -0.023 local terms energy: -66.429438 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -181.406012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.406012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.406012 (E_RNA) where: Base-Base interactions energy: -113.173 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.096 local terms energy: -68.137564 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -13.627 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -175.701969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.701969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.197547 (E_RNA) where: Base-Base interactions energy: -113.961 where: short stacking energy: -44.503 Base-Backbone interact. energy: -0.001 local terms energy: -62.235729 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -168.306355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.695709 (E_RNA) where: Base-Base interactions energy: -109.186 where: short stacking energy: -49.576 Base-Backbone interact. energy: -0.015 local terms energy: -59.494947 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -130.991875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.058867 (E_RNA) where: Base-Base interactions energy: -78.341 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.030 local terms energy: -52.687987 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -154.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.802264 (E_RNA) where: Base-Base interactions energy: -97.353 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.044 local terms energy: -57.405517 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -148.817341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.817341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817341 (E_RNA) where: Base-Base interactions energy: -102.172 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.002 local terms energy: -46.643676 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -2.619 tors. eta vs tors. theta energy: -10.672 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -212.862373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.003680 (E_RNA) where: Base-Base interactions energy: -141.597 where: short stacking energy: -62.785 Base-Backbone interact. energy: -0.103 local terms energy: -71.303129 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -206.578033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.578033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.640430 (E_RNA) where: Base-Base interactions energy: -135.611 where: short stacking energy: -74.417 Base-Backbone interact. energy: -0.261 local terms energy: -70.768921 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -198.904380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.904380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.063959 (E_RNA) where: Base-Base interactions energy: -131.683 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.002 local terms energy: -67.378549 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -182.193237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.193237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.193237 (E_RNA) where: Base-Base interactions energy: -119.335 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.004 local terms energy: -62.853779 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -15.646 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: 327 Temperature: 1.100000 Total energy: -184.425974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.027595 (E_RNA) where: Base-Base interactions energy: -118.929 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.140 local terms energy: -65.959089 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -202.865049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.865049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941711 (E_RNA) where: Base-Base interactions energy: -134.493 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.269 local terms energy: -68.179611 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -167.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.204590 (E_RNA) where: Base-Base interactions energy: -100.748 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.197 local terms energy: -66.259148 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -157.265655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.265655 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -45.049 Base-Backbone interact. energy: 1.674 local terms energy: -65.945345 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -13.427 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: 327 Temperature: 1.300000 Total energy: -141.245281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.245281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.379609 (E_RNA) where: Base-Base interactions energy: -89.928 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.093 local terms energy: -51.359281 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -154.418354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.453542 (E_RNA) where: Base-Base interactions energy: -107.897 where: short stacking energy: -48.831 Base-Backbone interact. energy: -0.148 local terms energy: -46.408596 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -8.486 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -209.068791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.068791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.110695 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.087 local terms energy: -66.313962 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -211.210808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.210808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.210808 (E_RNA) where: Base-Base interactions energy: -133.256 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.735 local terms energy: -77.219734 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -20.666 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: 328 Temperature: 1.000000 Total energy: -197.229393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.229393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.229393 (E_RNA) where: Base-Base interactions energy: -127.607 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.012 local terms energy: -69.610455 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -20.154 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: 328 Temperature: 1.050000 Total energy: -178.684026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.684026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.836254 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.059 local terms energy: -62.618772 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -193.859241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.859241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.887091 (E_RNA) where: Base-Base interactions energy: -129.931 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.359 local terms energy: -63.597895 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -179.055361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.055361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.130812 (E_RNA) where: Base-Base interactions energy: -121.480 where: short stacking energy: -53.797 Base-Backbone interact. energy: -0.013 local terms energy: -57.637245 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -162.181222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.182600 (E_RNA) where: Base-Base interactions energy: -107.991 where: short stacking energy: -49.792 Base-Backbone interact. energy: 0.323 local terms energy: -54.514309 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -1.354 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -150.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.399816 (E_RNA) where: Base-Base interactions energy: -93.862 where: short stacking energy: -45.387 Base-Backbone interact. energy: -0.092 local terms energy: -57.446251 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -156.267149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.267149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.296977 (E_RNA) where: Base-Base interactions energy: -105.943 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.182 local terms energy: -50.172278 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -151.175254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.175254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.175254 (E_RNA) where: Base-Base interactions energy: -103.241 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.899 local terms energy: -47.035376 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -6.524 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -209.251747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.265435 (E_RNA) where: Base-Base interactions energy: -139.643 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.146 local terms energy: -69.476362 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -215.574603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582618 (E_RNA) where: Base-Base interactions energy: -148.908 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.018 local terms energy: -66.657180 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -203.649270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.649270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.799300 (E_RNA) where: Base-Base interactions energy: -130.164 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.059 local terms energy: -73.576233 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -194.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674741 (E_RNA) where: Base-Base interactions energy: -135.301 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.309 local terms energy: -59.065251 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -1.442 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -173.770200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.770200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899025 (E_RNA) where: Base-Base interactions energy: -116.647 where: short stacking energy: -52.677 Base-Backbone interact. energy: 0.334 local terms energy: -57.585532 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -1.442 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -174.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.355436 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.008 local terms energy: -56.424848 where: bonds (distance) C4'-P energy: -8.151 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -169.407667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.407667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.482309 (E_RNA) where: Base-Base interactions energy: -118.894 where: short stacking energy: -56.688 Base-Backbone interact. energy: 0.961 local terms energy: -51.549268 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -152.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.623064 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.118 local terms energy: -51.999525 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -160.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.688247 (E_RNA) where: Base-Base interactions energy: -102.183 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.102 local terms energy: -58.404180 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -141.652149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.652149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.653571 (E_RNA) where: Base-Base interactions energy: -89.252 where: short stacking energy: -30.909 Base-Backbone interact. energy: 0.340 local terms energy: -52.741570 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -207.034231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.034231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.074148 (E_RNA) where: Base-Base interactions energy: -131.586 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.044 local terms energy: -75.444626 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -209.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.445548 (E_RNA) where: Base-Base interactions energy: -136.304 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.200 local terms energy: -72.941032 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -196.454586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.454586 (E_RNA) where: Base-Base interactions energy: -128.325 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.195 local terms energy: -67.935242 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -188.262500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.262500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.276737 (E_RNA) where: Base-Base interactions energy: -123.091 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.089 local terms energy: -65.096183 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -184.718896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.718896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.718896 (E_RNA) where: Base-Base interactions energy: -117.225 where: short stacking energy: -52.233 Base-Backbone interact. energy: -0.001 local terms energy: -67.492690 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -175.539450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.539450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.592987 (E_RNA) where: Base-Base interactions energy: -122.822 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.286 local terms energy: -52.484988 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -153.197820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.197820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.531352 (E_RNA) where: Base-Base interactions energy: -95.837 where: short stacking energy: -42.396 Base-Backbone interact. energy: -0.101 local terms energy: -57.593082 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -163.316666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.316666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.316666 (E_RNA) where: Base-Base interactions energy: -104.255 where: short stacking energy: -50.151 Base-Backbone interact. energy: -0.156 local terms energy: -58.905446 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -151.048077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.048077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.051885 (E_RNA) where: Base-Base interactions energy: -100.355 where: short stacking energy: -42.398 Base-Backbone interact. energy: 0.498 local terms energy: -51.195083 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -5.532 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -141.200092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.200092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.715353 (E_RNA) where: Base-Base interactions energy: -97.692 where: short stacking energy: -49.139 Base-Backbone interact. energy: 0.775 local terms energy: -44.798375 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -209.148806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.148806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.250953 (E_RNA) where: Base-Base interactions energy: -143.091 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.121 local terms energy: -66.038888 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -213.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.015861 (E_RNA) where: Base-Base interactions energy: -140.561 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.008 local terms energy: -73.446703 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -207.402786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.610310 (E_RNA) where: Base-Base interactions energy: -134.695 where: short stacking energy: -55.213 Base-Backbone interact. energy: -0.183 local terms energy: -72.731749 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -185.334961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.334961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376408 (E_RNA) where: Base-Base interactions energy: -122.818 where: short stacking energy: -59.707 Base-Backbone interact. energy: 0.394 local terms energy: -62.952165 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -183.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.322174 (E_RNA) where: Base-Base interactions energy: -120.093 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.138 local terms energy: -63.090954 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -178.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.491010 (E_RNA) where: Base-Base interactions energy: -120.141 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.386 local terms energy: -57.963356 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -9.707 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: 331 Temperature: 1.200000 Total energy: -164.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.756510 (E_RNA) where: Base-Base interactions energy: -113.033 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.092 local terms energy: -51.631370 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -8.781 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -161.989611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.989611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.989611 (E_RNA) where: Base-Base interactions energy: -115.911 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.149 local terms energy: -45.929708 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -167.687012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.687012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.732142 (E_RNA) where: Base-Base interactions energy: -111.505 where: short stacking energy: -52.181 Base-Backbone interact. energy: -0.081 local terms energy: -56.146844 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -137.408192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.408192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.413211 (E_RNA) where: Base-Base interactions energy: -83.945 where: short stacking energy: -36.689 Base-Backbone interact. energy: -0.157 local terms energy: -53.310859 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -209.026621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026621 (E_RNA) where: Base-Base interactions energy: -132.389 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.246 local terms energy: -76.391126 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -205.777403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.777403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.880405 (E_RNA) where: Base-Base interactions energy: -137.352 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.003 local terms energy: -68.525603 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -193.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.670640 (E_RNA) where: Base-Base interactions energy: -125.290 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.107 local terms energy: -68.273613 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -182.434837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.434837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.459689 (E_RNA) where: Base-Base interactions energy: -129.266 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.151 local terms energy: -53.043067 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -188.652151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.652151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.719356 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.834 local terms energy: -63.959834 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -193.372578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.372578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.385291 (E_RNA) where: Base-Base interactions energy: -130.746 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.028 local terms energy: -62.611167 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -169.411004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.411004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.483370 (E_RNA) where: Base-Base interactions energy: -112.615 where: short stacking energy: -56.635 Base-Backbone interact. energy: 0.395 local terms energy: -57.263393 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -159.062996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.137280 (E_RNA) where: Base-Base interactions energy: -109.343 where: short stacking energy: -45.881 Base-Backbone interact. energy: 1.138 local terms energy: -50.931927 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -144.842325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.842325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.865415 (E_RNA) where: Base-Base interactions energy: -94.677 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.547 local terms energy: -49.641794 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -137.200978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.200978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.309888 (E_RNA) where: Base-Base interactions energy: -85.775 where: short stacking energy: -36.228 Base-Backbone interact. energy: 0.081 local terms energy: -51.616124 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -208.651395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.976744 (E_RNA) where: Base-Base interactions energy: -144.036 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.001 local terms energy: -64.939455 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -201.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.131808 (E_RNA) where: Base-Base interactions energy: -133.343 where: short stacking energy: -52.980 Base-Backbone interact. energy: -0.096 local terms energy: -67.693605 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -206.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562660 (E_RNA) where: Base-Base interactions energy: -133.751 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.002 local terms energy: -72.810579 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -183.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892306 (E_RNA) where: Base-Base interactions energy: -115.684 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.006 local terms energy: -68.202798 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -170.182773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.373804 (E_RNA) where: Base-Base interactions energy: -115.429 where: short stacking energy: -55.599 Base-Backbone interact. energy: -1.344 local terms energy: -53.600963 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -168.211895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.211895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.380815 (E_RNA) where: Base-Base interactions energy: -120.473 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.232 local terms energy: -47.676617 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -1.480 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -182.418765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.418765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.418765 (E_RNA) where: Base-Base interactions energy: -127.430 where: short stacking energy: -47.861 Base-Backbone interact. energy: 0.876 local terms energy: -55.865311 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -157.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.934460 (E_RNA) where: Base-Base interactions energy: -101.478 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.112 local terms energy: -56.343966 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -147.376184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.376184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.405931 (E_RNA) where: Base-Base interactions energy: -91.360 where: short stacking energy: -34.797 Base-Backbone interact. energy: -0.052 local terms energy: -55.993349 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -131.683756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.683756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784732 (E_RNA) where: Base-Base interactions energy: -82.762 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.140 local terms energy: -48.882771 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -211.772089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.772089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791053 (E_RNA) where: Base-Base interactions energy: -138.117 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.190 local terms energy: -73.484021 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -214.952051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.981160 (E_RNA) where: Base-Base interactions energy: -145.408 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.331 local terms energy: -69.242330 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -200.364437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.364437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551164 (E_RNA) where: Base-Base interactions energy: -132.147 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.005 local terms energy: -68.399108 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -203.953945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.953945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.075746 (E_RNA) where: Base-Base interactions energy: -132.082 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.047 local terms energy: -71.947098 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -167.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.851577 (E_RNA) where: Base-Base interactions energy: -104.366 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.118 local terms energy: -63.367380 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -164.608713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.627735 (E_RNA) where: Base-Base interactions energy: -105.990 where: short stacking energy: -53.172 Base-Backbone interact. energy: -0.020 local terms energy: -58.617634 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -175.072847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.145449 (E_RNA) where: Base-Base interactions energy: -114.881 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.015 local terms energy: -60.249249 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -166.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.048133 (E_RNA) where: Base-Base interactions energy: -110.778 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.011 local terms energy: -56.259915 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -130.534931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.534931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.534931 (E_RNA) where: Base-Base interactions energy: -75.690 where: short stacking energy: -30.930 Base-Backbone interact. energy: 1.550 local terms energy: -56.395386 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -145.390117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.390117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.391988 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -33.017 Base-Backbone interact. energy: -0.081 local terms energy: -43.951877 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -216.596186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.745629 (E_RNA) where: Base-Base interactions energy: -150.783 where: short stacking energy: -55.115 Base-Backbone interact. energy: -0.080 local terms energy: -65.882139 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -207.549120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.669498 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.001 local terms energy: -63.427767 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -206.069113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.069113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141818 (E_RNA) where: Base-Base interactions energy: -139.712 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.074 local terms energy: -66.356092 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -184.090060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.090060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.090060 (E_RNA) where: Base-Base interactions energy: -123.827 where: short stacking energy: -57.846 Base-Backbone interact. energy: -0.093 local terms energy: -60.170206 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -191.228695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.228695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.341213 (E_RNA) where: Base-Base interactions energy: -130.456 where: short stacking energy: -53.554 Base-Backbone interact. energy: -0.421 local terms energy: -60.463995 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -178.816680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.816680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.816680 (E_RNA) where: Base-Base interactions energy: -121.745 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.022 local terms energy: -57.049903 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -12.322 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -169.593681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.593681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.631765 (E_RNA) where: Base-Base interactions energy: -111.827 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.230 local terms energy: -57.575658 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -132.728671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.728671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.761658 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.039 local terms energy: -44.834296 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -161.318063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.318063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.318063 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -45.882 Base-Backbone interact. energy: -0.142 local terms energy: -56.790593 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.113020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.113020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.298587 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -34.929 Base-Backbone interact. energy: -0.247 local terms energy: -49.210019 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -201.243530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243530 (E_RNA) where: Base-Base interactions energy: -134.801 where: short stacking energy: -57.746 Base-Backbone interact. energy: -0.140 local terms energy: -66.302869 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -212.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.297537 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.111 local terms energy: -64.571334 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -211.597114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.603120 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.003 local terms energy: -65.599347 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -189.475549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.475549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478863 (E_RNA) where: Base-Base interactions energy: -125.631 where: short stacking energy: -53.525 Base-Backbone interact. energy: 0.135 local terms energy: -63.983177 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -177.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.909285 (E_RNA) where: Base-Base interactions energy: -117.840 where: short stacking energy: -47.512 Base-Backbone interact. energy: -0.304 local terms energy: -59.764622 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -166.940463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.940463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953742 (E_RNA) where: Base-Base interactions energy: -109.773 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.703 local terms energy: -56.478261 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -168.674751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.674751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.745260 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.044 local terms energy: -63.265045 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -160.512228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.540940 (E_RNA) where: Base-Base interactions energy: -114.661 where: short stacking energy: -43.823 Base-Backbone interact. energy: 0.039 local terms energy: -45.918258 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -146.153307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.153307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.280793 (E_RNA) where: Base-Base interactions energy: -88.201 where: short stacking energy: -35.143 Base-Backbone interact. energy: 0.116 local terms energy: -58.196505 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -137.211626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.211626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.238373 (E_RNA) where: Base-Base interactions energy: -91.652 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.292 local terms energy: -45.294298 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -208.214850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.214850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.354244 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -59.064 Base-Backbone interact. energy: -0.840 local terms energy: -71.526735 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -209.634670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.634670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.634670 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -54.383 Base-Backbone interact. energy: -0.087 local terms energy: -68.593643 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -15.559 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -203.442155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.442155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.615663 (E_RNA) where: Base-Base interactions energy: -139.563 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.014 local terms energy: -64.038828 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -177.343665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.343665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.528787 (E_RNA) where: Base-Base interactions energy: -117.600 where: short stacking energy: -57.211 Base-Backbone interact. energy: 0.002 local terms energy: -59.931288 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -187.954988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.954988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.076568 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -53.638 Base-Backbone interact. energy: -0.097 local terms energy: -56.271235 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -180.608923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.608923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.614398 (E_RNA) where: Base-Base interactions energy: -127.600 where: short stacking energy: -55.710 Base-Backbone interact. energy: -0.051 local terms energy: -52.963226 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -160.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.964953 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.125 local terms energy: -54.945624 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -142.195000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.195000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.201154 (E_RNA) where: Base-Base interactions energy: -90.023 where: short stacking energy: -47.686 Base-Backbone interact. energy: 0.010 local terms energy: -52.189004 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -168.953978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.953978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282435 (E_RNA) where: Base-Base interactions energy: -114.001 where: short stacking energy: -46.934 Base-Backbone interact. energy: 0.083 local terms energy: -55.364781 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -130.644924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.668493 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.053 local terms energy: -45.430236 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -211.956865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.956865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049546 (E_RNA) where: Base-Base interactions energy: -137.477 where: short stacking energy: -57.188 Base-Backbone interact. energy: 0.052 local terms energy: -74.625117 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -203.961919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.961919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.100589 (E_RNA) where: Base-Base interactions energy: -133.844 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.068 local terms energy: -70.188710 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -203.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.064260 (E_RNA) where: Base-Base interactions energy: -134.914 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.152 local terms energy: -68.998203 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -197.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.703730 (E_RNA) where: Base-Base interactions energy: -132.214 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.038 local terms energy: -65.451166 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -10.950 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -176.421809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.490993 (E_RNA) where: Base-Base interactions energy: -118.611 where: short stacking energy: -51.937 Base-Backbone interact. energy: 1.156 local terms energy: -59.035866 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -178.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.709335 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -51.231 Base-Backbone interact. energy: 1.189 local terms energy: -65.671520 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -177.155676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.155676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.190038 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.545 local terms energy: -52.822549 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -142.159713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.159713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.175134 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.528 local terms energy: -50.828636 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -152.014596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.014596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.017727 (E_RNA) where: Base-Base interactions energy: -101.155 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.051 local terms energy: -50.811930 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -132.180505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.180505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.180505 (E_RNA) where: Base-Base interactions energy: -82.766 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.303 local terms energy: -49.111917 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -7.889 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -214.457606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.457606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457606 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.087 local terms energy: -69.067817 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -15.632 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: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -204.976040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976040 (E_RNA) where: Base-Base interactions energy: -134.479 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.197 local terms energy: -70.300011 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -198.789995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.834003 (E_RNA) where: Base-Base interactions energy: -132.476 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.006 local terms energy: -66.351488 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -192.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.472591 (E_RNA) where: Base-Base interactions energy: -124.974 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.002 local terms energy: -67.495934 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -184.754895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.754895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.799654 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.144 local terms energy: -65.690830 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -169.805544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.805544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.826536 (E_RNA) where: Base-Base interactions energy: -124.688 where: short stacking energy: -47.884 Base-Backbone interact. energy: 0.774 local terms energy: -45.912185 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -164.474836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.474836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.427271 (E_RNA) where: Base-Base interactions energy: -105.469 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.381 local terms energy: -59.577121 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -159.198812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.198812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.281295 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -49.241 Base-Backbone interact. energy: -0.525 local terms energy: -50.042672 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -146.660338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.660338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.766791 (E_RNA) where: Base-Base interactions energy: -93.920 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.291 local terms energy: -52.556117 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -151.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.273882 (E_RNA) where: Base-Base interactions energy: -100.828 where: short stacking energy: -45.614 Base-Backbone interact. energy: 0.154 local terms energy: -50.599263 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -212.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.633851 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.033 local terms energy: -68.956639 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -215.404046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.404046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.481453 (E_RNA) where: Base-Base interactions energy: -150.648 where: short stacking energy: -58.226 Base-Backbone interact. energy: -0.398 local terms energy: -64.436067 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -197.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.338034 (E_RNA) where: Base-Base interactions energy: -133.685 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.431 local terms energy: -64.222091 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -178.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.164917 (E_RNA) where: Base-Base interactions energy: -112.233 where: short stacking energy: -48.747 Base-Backbone interact. energy: -0.096 local terms energy: -66.835564 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -187.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.116855 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.314 local terms energy: -60.706580 where: bonds (distance) C4'-P energy: -7.719 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -184.899889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.899889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.913769 (E_RNA) where: Base-Base interactions energy: -119.839 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.002 local terms energy: -65.073088 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -171.911367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.911367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.967945 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -45.318 Base-Backbone interact. energy: -0.168 local terms energy: -51.276058 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -176.579527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.579527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579527 (E_RNA) where: Base-Base interactions energy: -118.391 where: short stacking energy: -55.653 Base-Backbone interact. energy: 0.887 local terms energy: -59.075919 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -15.182 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: 340 Temperature: 1.300000 Total energy: -169.236415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.236415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.236415 (E_RNA) where: Base-Base interactions energy: -106.769 where: short stacking energy: -45.891 Base-Backbone interact. energy: -0.046 local terms energy: -62.421578 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -146.015921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.015921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.139124 (E_RNA) where: Base-Base interactions energy: -93.264 where: short stacking energy: -47.013 Base-Backbone interact. energy: -0.084 local terms energy: -52.790641 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -215.156988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.156988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.168677 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.089 local terms energy: -69.801442 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -216.739021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.739021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.777258 (E_RNA) where: Base-Base interactions energy: -147.089 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.194 local terms energy: -69.494847 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -197.648652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.648652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.891938 (E_RNA) where: Base-Base interactions energy: -127.191 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.072 local terms energy: -70.629182 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -201.884361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.884361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.930581 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.009 local terms energy: -63.333369 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -185.250263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.250263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.336514 (E_RNA) where: Base-Base interactions energy: -124.237 where: short stacking energy: -40.971 Base-Backbone interact. energy: -0.207 local terms energy: -60.892491 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -186.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.700875 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -56.307 Base-Backbone interact. energy: 0.222 local terms energy: -67.285715 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -185.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.917423 (E_RNA) where: Base-Base interactions energy: -129.154 where: short stacking energy: -59.153 Base-Backbone interact. energy: -0.097 local terms energy: -56.667060 where: bonds (distance) C4'-P energy: -4.404 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -180.201755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.201755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.221088 (E_RNA) where: Base-Base interactions energy: -117.754 where: short stacking energy: -48.187 Base-Backbone interact. energy: -0.158 local terms energy: -62.309208 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -171.128468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.128468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.152543 (E_RNA) where: Base-Base interactions energy: -117.602 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.003 local terms energy: -53.547501 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -148.684586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.684586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.684586 (E_RNA) where: Base-Base interactions energy: -101.065 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.059 local terms energy: -47.560381 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -7.118 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -216.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146351 (E_RNA) where: Base-Base interactions energy: -148.072 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.615 local terms energy: -67.459192 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -205.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.978168 (E_RNA) where: Base-Base interactions energy: -134.610 where: short stacking energy: -52.445 Base-Backbone interact. energy: -0.088 local terms energy: -71.279642 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -195.058221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.058221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.878195 (E_RNA) where: Base-Base interactions energy: -129.265 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.008 local terms energy: -66.605609 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -191.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.916956 (E_RNA) where: Base-Base interactions energy: -130.387 where: short stacking energy: -52.008 Base-Backbone interact. energy: -0.126 local terms energy: -61.403700 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -190.033466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.033466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.033466 (E_RNA) where: Base-Base interactions energy: -129.848 where: short stacking energy: -47.743 Base-Backbone interact. energy: -1.057 local terms energy: -59.128750 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -15.824 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: 342 Temperature: 1.150000 Total energy: -193.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.355250 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.101 local terms energy: -59.001610 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -177.068868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.068868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.093186 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -46.912 Base-Backbone interact. energy: 0.235 local terms energy: -57.845556 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -152.091614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.091614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.160528 (E_RNA) where: Base-Base interactions energy: -96.541 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.305 local terms energy: -55.314443 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -147.466380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.466380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.469598 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -40.785 Base-Backbone interact. energy: -0.523 local terms energy: -59.214607 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -136.981686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.981686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.993135 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.707 local terms energy: -51.349672 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -217.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.700384 (E_RNA) where: Base-Base interactions energy: -148.450 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.263 local terms energy: -68.987153 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -207.529135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.529135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621565 (E_RNA) where: Base-Base interactions energy: -144.735 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.318 local terms energy: -62.568984 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -186.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.250966 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.121 local terms energy: -65.357595 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -199.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.252146 (E_RNA) where: Base-Base interactions energy: -133.649 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.001 local terms energy: -66.602247 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -182.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.024398 (E_RNA) where: Base-Base interactions energy: -117.257 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.688 local terms energy: -65.079576 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -195.808339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.934939 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.157 local terms energy: -60.186660 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -161.752912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.752912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.752912 (E_RNA) where: Base-Base interactions energy: -107.520 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.128 local terms energy: -54.104761 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -10.054 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -164.817987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.817987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.847730 (E_RNA) where: Base-Base interactions energy: -120.633 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.434 local terms energy: -43.780529 where: bonds (distance) C4'-P energy: -7.867 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -140.137613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.137613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.282932 (E_RNA) where: Base-Base interactions energy: -85.289 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.192 local terms energy: -54.801456 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.271645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.271645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.271645 (E_RNA) where: Base-Base interactions energy: -95.656 where: short stacking energy: -32.957 Base-Backbone interact. energy: -0.316 local terms energy: -43.298916 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -3.625 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -2.512 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -212.741338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.741338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.741338 (E_RNA) where: Base-Base interactions energy: -143.719 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.880 local terms energy: -68.142786 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -202.848872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.848872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.009146 (E_RNA) where: Base-Base interactions energy: -131.253 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.134 local terms energy: -71.622766 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -202.292044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.292044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566439 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.004 local terms energy: -64.990976 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -189.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.684365 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.013 local terms energy: -66.565777 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -205.882933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.882933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.987127 (E_RNA) where: Base-Base interactions energy: -139.000 where: short stacking energy: -51.512 Base-Backbone interact. energy: -1.186 local terms energy: -65.802012 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -180.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.253580 (E_RNA) where: Base-Base interactions energy: -129.353 where: short stacking energy: -47.537 Base-Backbone interact. energy: -0.180 local terms energy: -50.720718 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -173.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.287445 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -51.532 Base-Backbone interact. energy: 0.720 local terms energy: -59.036488 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -176.167490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.167490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.447499 (E_RNA) where: Base-Base interactions energy: -115.575 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.271 local terms energy: -60.602117 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -149.374893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.374893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.513964 (E_RNA) where: Base-Base interactions energy: -106.124 where: short stacking energy: -41.647 Base-Backbone interact. energy: 0.550 local terms energy: -43.939435 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -1.112 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -131.464090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.464090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.562951 (E_RNA) where: Base-Base interactions energy: -81.455 where: short stacking energy: -34.200 Base-Backbone interact. energy: -0.131 local terms energy: -49.976294 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -205.245021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.272894 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.089 local terms energy: -64.385229 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -206.177829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.177829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987808 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.031 local terms energy: -75.489822 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.810 (S_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: 345 Temperature: 1.000000 Total energy: -207.508711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.508711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.508711 (E_RNA) where: Base-Base interactions energy: -136.718 where: short stacking energy: -60.209 Base-Backbone interact. energy: -0.486 local terms energy: -70.304428 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -15.529 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: 345 Temperature: 1.050000 Total energy: -210.535869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.535869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.738247 (E_RNA) where: Base-Base interactions energy: -146.470 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.247 local terms energy: -64.021488 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -182.654244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.654244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.654244 (E_RNA) where: Base-Base interactions energy: -124.521 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.208 local terms energy: -57.925442 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -14.322 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: 345 Temperature: 1.150000 Total energy: -184.852853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.852853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.366885 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.038 local terms energy: -64.063360 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -168.164858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.289659 (E_RNA) where: Base-Base interactions energy: -111.721 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.238 local terms energy: -56.330321 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -157.171674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.171674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.225226 (E_RNA) where: Base-Base interactions energy: -106.054 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.568 local terms energy: -50.602844 where: bonds (distance) C4'-P energy: -8.346 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -139.251315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.251315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.644312 (E_RNA) where: Base-Base interactions energy: -94.491 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.674 local terms energy: -44.479569 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -4.546 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -129.633201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.658823 (E_RNA) where: Base-Base interactions energy: -88.706 where: short stacking energy: -41.349 Base-Backbone interact. energy: -1.015 local terms energy: -39.937887 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -8.952 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -212.001321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.001321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.065055 (E_RNA) where: Base-Base interactions energy: -141.562 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.865 local terms energy: -69.637955 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -211.565569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.565569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.593069 (E_RNA) where: Base-Base interactions energy: -138.277 where: short stacking energy: -58.203 Base-Backbone interact. energy: -0.786 local terms energy: -72.529744 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -211.689106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.689106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787874 (E_RNA) where: Base-Base interactions energy: -145.393 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.796 local terms energy: -65.598132 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -198.284984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.284984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.302721 (E_RNA) where: Base-Base interactions energy: -139.808 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.493 local terms energy: -58.002541 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -186.011185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.011185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.351689 (E_RNA) where: Base-Base interactions energy: -117.844 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.335 local terms energy: -68.173060 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -172.522264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.522264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.548226 (E_RNA) where: Base-Base interactions energy: -111.898 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.047 local terms energy: -60.603400 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -165.876605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.876605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.923073 (E_RNA) where: Base-Base interactions energy: -116.185 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.074 local terms energy: -49.664321 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -180.838524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.838524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.999632 (E_RNA) where: Base-Base interactions energy: -129.695 where: short stacking energy: -49.454 Base-Backbone interact. energy: 0.860 local terms energy: -52.164987 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -8.363 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -131.273928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.363566 (E_RNA) where: Base-Base interactions energy: -89.250 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.330 local terms energy: -41.783715 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -131.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.806399 (E_RNA) where: Base-Base interactions energy: -90.062 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.217 local terms energy: -41.527748 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: 3.769 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -209.485308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.489372 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -65.829 Base-Backbone interact. energy: -0.001 local terms energy: -65.485812 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -214.006819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.006819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297558 (E_RNA) where: Base-Base interactions energy: -146.204 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.317 local terms energy: -67.777153 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -197.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953820 (E_RNA) where: Base-Base interactions energy: -135.652 where: short stacking energy: -58.737 Base-Backbone interact. energy: -0.007 local terms energy: -62.294373 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -11.409 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: 347 Temperature: 1.050000 Total energy: -200.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.279483 (E_RNA) where: Base-Base interactions energy: -134.645 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.044 local terms energy: -65.591050 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -18.853 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -192.725250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.725250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.866657 (E_RNA) where: Base-Base interactions energy: -129.933 where: short stacking energy: -42.574 Base-Backbone interact. energy: -0.033 local terms energy: -62.900695 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -183.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.360322 (E_RNA) where: Base-Base interactions energy: -128.123 where: short stacking energy: -47.062 Base-Backbone interact. energy: 0.772 local terms energy: -56.010050 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -185.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.407273 (E_RNA) where: Base-Base interactions energy: -129.271 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.136 local terms energy: -56.000169 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -149.570747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.570747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.729103 (E_RNA) where: Base-Base interactions energy: -93.988 where: short stacking energy: -42.840 Base-Backbone interact. energy: -0.151 local terms energy: -55.589741 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -8.975 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -159.997616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.997616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.456034 (E_RNA) where: Base-Base interactions energy: -101.691 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.795 local terms energy: -57.970427 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -137.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.389120 (E_RNA) where: Base-Base interactions energy: -85.604 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.211 local terms energy: -51.574778 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -221.896837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.896837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.024926 (E_RNA) where: Base-Base interactions energy: -151.504 where: short stacking energy: -68.160 Base-Backbone interact. energy: -1.386 local terms energy: -69.134977 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -196.904301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904301 (E_RNA) where: Base-Base interactions energy: -133.642 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.253 local terms energy: -63.009689 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -16.806 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: 348 Temperature: 1.000000 Total energy: -199.631829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.958729 (E_RNA) where: Base-Base interactions energy: -134.663 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.007 local terms energy: -65.288424 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -190.809973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844087 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.611 local terms energy: -60.798131 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -185.587728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.587728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.587728 (E_RNA) where: Base-Base interactions energy: -119.775 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.221 local terms energy: -65.591576 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -11.299 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -155.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.362499 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.235 local terms energy: -57.634600 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -157.216730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.308030 (E_RNA) where: Base-Base interactions energy: -96.449 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.116 local terms energy: -60.743315 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -164.509353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.509353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.509353 (E_RNA) where: Base-Base interactions energy: -108.212 where: short stacking energy: -52.093 Base-Backbone interact. energy: 2.099 local terms energy: -58.396392 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -11.445 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -159.955029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.955029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.998249 (E_RNA) where: Base-Base interactions energy: -104.378 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.177 local terms energy: -55.443595 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -150.345802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.345802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.387603 (E_RNA) where: Base-Base interactions energy: -90.848 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.714 local terms energy: -58.826202 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -218.233316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.233316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.314509 (E_RNA) where: Base-Base interactions energy: -151.030 where: short stacking energy: -62.229 Base-Backbone interact. energy: -0.113 local terms energy: -67.171681 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -204.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.548609 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.022 local terms energy: -68.078928 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -210.323978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.323978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.323978 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.199 local terms energy: -64.648082 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -14.811 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: 349 Temperature: 1.050000 Total energy: -192.762822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.762822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070540 (E_RNA) where: Base-Base interactions energy: -123.888 where: short stacking energy: -57.343 Base-Backbone interact. energy: -0.007 local terms energy: -69.176021 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -187.145512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.145512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.229799 (E_RNA) where: Base-Base interactions energy: -121.498 where: short stacking energy: -63.314 Base-Backbone interact. energy: -0.006 local terms energy: -65.724993 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -188.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.231243 (E_RNA) where: Base-Base interactions energy: -128.236 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.679 local terms energy: -60.316533 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -167.089185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.089185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.090184 (E_RNA) where: Base-Base interactions energy: -109.654 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.136 local terms energy: -57.300278 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -167.288015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.288015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.465422 (E_RNA) where: Base-Base interactions energy: -115.913 where: short stacking energy: -46.789 Base-Backbone interact. energy: -0.043 local terms energy: -51.509733 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -164.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.376021 (E_RNA) where: Base-Base interactions energy: -106.340 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.507 local terms energy: -57.529237 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -159.931518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.931518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.995809 (E_RNA) where: Base-Base interactions energy: -111.523 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.203 local terms energy: -48.269873 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -1.684 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -218.479334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480246 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.001 local terms energy: -73.782313 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -206.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793043 (E_RNA) where: Base-Base interactions energy: -142.828 where: short stacking energy: -64.560 Base-Backbone interact. energy: -0.001 local terms energy: -63.964042 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -3.453 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -208.163017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163017 (E_RNA) where: Base-Base interactions energy: -137.182 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.115 local terms energy: -70.866039 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -20.083 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: 350 Temperature: 1.050000 Total energy: -210.352372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.352372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396877 (E_RNA) where: Base-Base interactions energy: -151.088 where: short stacking energy: -55.682 Base-Backbone interact. energy: -0.269 local terms energy: -59.039093 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -194.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197022 (E_RNA) where: Base-Base interactions energy: -131.103 where: short stacking energy: -44.475 Base-Backbone interact. energy: -0.600 local terms energy: -62.494155 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -12.671 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -176.553593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.758222 (E_RNA) where: Base-Base interactions energy: -114.266 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.074 local terms energy: -62.418779 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -164.886055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.886055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.886055 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -52.290 Base-Backbone interact. energy: 0.897 local terms energy: -55.690389 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -8.337 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -167.907877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.907877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.986168 (E_RNA) where: Base-Base interactions energy: -99.747 where: short stacking energy: -49.080 Base-Backbone interact. energy: -0.086 local terms energy: -68.153292 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -142.416654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.416654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.416654 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.467 local terms energy: -49.961352 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -2.400 tors. eta vs tors. theta energy: -6.308 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -154.263197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.306915 (E_RNA) where: Base-Base interactions energy: -88.771 where: short stacking energy: -48.012 Base-Backbone interact. energy: -0.001 local terms energy: -65.535007 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -218.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.889129 (E_RNA) where: Base-Base interactions energy: -143.752 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.001 local terms energy: -75.136580 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -199.865626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.865626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.958789 (E_RNA) where: Base-Base interactions energy: -136.597 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.093 local terms energy: -63.269212 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -192.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.929133 (E_RNA) where: Base-Base interactions energy: -126.037 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.331 local terms energy: -66.561240 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -201.268359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.268359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.288757 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.151 local terms energy: -62.519345 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -176.638743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.638743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.735755 (E_RNA) where: Base-Base interactions energy: -113.755 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.364 local terms energy: -62.617015 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -169.483868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.530903 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.072 local terms energy: -61.724010 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -168.095760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.095760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.156907 (E_RNA) where: Base-Base interactions energy: -110.487 where: short stacking energy: -48.346 Base-Backbone interact. energy: -0.619 local terms energy: -57.050849 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -7.243 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -158.871431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.871431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.150993 (E_RNA) where: Base-Base interactions energy: -103.615 where: short stacking energy: -40.674 Base-Backbone interact. energy: -0.088 local terms energy: -55.447880 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -141.388506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.388506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.391017 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -43.067 Base-Backbone interact. energy: -0.230 local terms energy: -56.122922 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -150.025426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.025426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.383481 (E_RNA) where: Base-Base interactions energy: -94.338 where: short stacking energy: -40.256 Base-Backbone interact. energy: -0.016 local terms energy: -56.029201 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -212.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164616 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.004 local terms energy: -68.952576 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -203.782501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.782501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.782501 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.710 local terms energy: -63.595969 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -204.614881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.614881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.823414 (E_RNA) where: Base-Base interactions energy: -139.291 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.168 local terms energy: -65.364953 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -196.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786505 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.433 local terms energy: -61.353582 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -15.231 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: 352 Temperature: 1.100000 Total energy: -191.344081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.344081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.509935 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.516 local terms energy: -63.399132 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -178.246791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.246791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.258035 (E_RNA) where: Base-Base interactions energy: -121.435 where: short stacking energy: -46.294 Base-Backbone interact. energy: 0.458 local terms energy: -57.281815 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -171.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.989834 (E_RNA) where: Base-Base interactions energy: -116.095 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.161 local terms energy: -55.733227 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -160.993998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.993998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.055507 (E_RNA) where: Base-Base interactions energy: -108.717 where: short stacking energy: -44.678 Base-Backbone interact. energy: 0.256 local terms energy: -52.593838 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -153.649918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.649918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.840966 (E_RNA) where: Base-Base interactions energy: -100.553 where: short stacking energy: -45.390 Base-Backbone interact. energy: 0.156 local terms energy: -53.444279 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -139.600318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.600318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.602898 (E_RNA) where: Base-Base interactions energy: -88.008 where: short stacking energy: -41.487 Base-Backbone interact. energy: 1.013 local terms energy: -52.607533 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -212.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.452966 (E_RNA) where: Base-Base interactions energy: -138.755 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.001 local terms energy: -73.697488 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -206.868078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.868078 (E_RNA) where: Base-Base interactions energy: -140.471 where: short stacking energy: -65.173 Base-Backbone interact. energy: 0.298 local terms energy: -66.694603 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -16.406 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -197.837538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.837538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.453976 (E_RNA) where: Base-Base interactions energy: -131.167 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.151 local terms energy: -67.136373 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -190.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.752023 (E_RNA) where: Base-Base interactions energy: -129.644 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.166 local terms energy: -60.941608 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -173.456267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.456267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.456267 (E_RNA) where: Base-Base interactions energy: -109.006 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.013 local terms energy: -64.437573 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -168.706483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.706483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.775789 (E_RNA) where: Base-Base interactions energy: -109.901 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.904 local terms energy: -57.970618 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -178.420352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.420352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.482249 (E_RNA) where: Base-Base interactions energy: -109.449 where: short stacking energy: -52.663 Base-Backbone interact. energy: -0.080 local terms energy: -68.952739 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -162.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.316847 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -34.439 Base-Backbone interact. energy: 0.092 local terms energy: -56.096797 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -156.351370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.351370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.352336 (E_RNA) where: Base-Base interactions energy: -107.744 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.423 local terms energy: -48.185468 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -10.067 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -124.155808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.155808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.252210 (E_RNA) where: Base-Base interactions energy: -76.426 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.209 local terms energy: -47.616888 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -214.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.170172 (E_RNA) where: Base-Base interactions energy: -140.107 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.697 local terms energy: -73.366148 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -202.160409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.263592 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -61.382 Base-Backbone interact. energy: 0.263 local terms energy: -67.688108 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -198.652687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.652687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.652687 (E_RNA) where: Base-Base interactions energy: -133.122 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.003 local terms energy: -65.527925 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -210.300118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.300118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.321257 (E_RNA) where: Base-Base interactions energy: -139.742 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.322 local terms energy: -70.257548 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -170.071565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.071565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.097089 (E_RNA) where: Base-Base interactions energy: -107.623 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.970 local terms energy: -61.504192 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -175.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.949414 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -52.157 Base-Backbone interact. energy: -0.618 local terms energy: -65.361554 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -165.992850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.992850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.992850 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.179 local terms energy: -60.363664 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -158.912173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.912173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.956769 (E_RNA) where: Base-Base interactions energy: -99.312 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.369 local terms energy: -59.275432 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -152.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.985490 (E_RNA) where: Base-Base interactions energy: -105.153 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.149 local terms energy: -47.683192 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -138.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533189 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -40.550 Base-Backbone interact. energy: 0.036 local terms energy: -44.564599 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -206.064948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.064948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.083599 (E_RNA) where: Base-Base interactions energy: -137.515 where: short stacking energy: -63.316 Base-Backbone interact. energy: -0.045 local terms energy: -68.523167 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -201.337188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.337188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.412298 (E_RNA) where: Base-Base interactions energy: -138.433 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.113 local terms energy: -62.865867 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -202.832552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.832552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.960581 (E_RNA) where: Base-Base interactions energy: -132.825 where: short stacking energy: -59.228 Base-Backbone interact. energy: -0.059 local terms energy: -70.076409 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -200.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396513 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.096 local terms energy: -66.058551 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -194.512025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.512025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.585589 (E_RNA) where: Base-Base interactions energy: -126.918 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.292 local terms energy: -67.375243 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -169.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.264249 (E_RNA) where: Base-Base interactions energy: -116.290 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.499 local terms energy: -52.475442 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -10.272 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -176.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.767396 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.091 local terms energy: -45.208810 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -161.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.968323 (E_RNA) where: Base-Base interactions energy: -107.732 where: short stacking energy: -39.961 Base-Backbone interact. energy: 0.476 local terms energy: -54.712058 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -156.511419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.511419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.511419 (E_RNA) where: Base-Base interactions energy: -102.959 where: short stacking energy: -44.974 Base-Backbone interact. energy: -0.242 local terms energy: -53.310118 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -7.889 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -140.485166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.485166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.493366 (E_RNA) where: Base-Base interactions energy: -92.846 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.007 local terms energy: -47.640519 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -202.480105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.480105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.480105 (E_RNA) where: Base-Base interactions energy: -137.462 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.138 local terms energy: -64.880070 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -14.626 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -204.992710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.992710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.007468 (E_RNA) where: Base-Base interactions energy: -139.582 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.036 local terms energy: -65.389328 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -203.516663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.516663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.516663 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.170 local terms energy: -69.068204 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -17.440 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: 356 Temperature: 1.050000 Total energy: -183.167093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.167093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.307568 (E_RNA) where: Base-Base interactions energy: -124.212 where: short stacking energy: -45.867 Base-Backbone interact. energy: 0.079 local terms energy: -59.174620 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -192.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.196615 (E_RNA) where: Base-Base interactions energy: -130.702 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.370 local terms energy: -61.124040 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -162.420344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.420344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.420344 (E_RNA) where: Base-Base interactions energy: -101.751 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.156 local terms energy: -60.513705 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -9.133 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: 356 Temperature: 1.200000 Total energy: -182.433665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.433665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.510608 (E_RNA) where: Base-Base interactions energy: -118.319 where: short stacking energy: -49.112 Base-Backbone interact. energy: 0.598 local terms energy: -64.789431 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -165.051247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.079783 (E_RNA) where: Base-Base interactions energy: -113.528 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.266 local terms energy: -51.285584 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -156.000618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.000618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.087817 (E_RNA) where: Base-Base interactions energy: -101.533 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.623 local terms energy: -53.931966 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -134.080461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.080461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.080461 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.475 local terms energy: -48.023964 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -7.015 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -201.866945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.972208 (E_RNA) where: Base-Base interactions energy: -136.304 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.096 local terms energy: -65.572832 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -209.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.987107 (E_RNA) where: Base-Base interactions energy: -137.299 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.257 local terms energy: -72.430767 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -195.949586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.949586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063459 (E_RNA) where: Base-Base interactions energy: -132.198 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.568 local terms energy: -63.297588 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -168.972255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.972255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.002085 (E_RNA) where: Base-Base interactions energy: -110.484 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.115 local terms energy: -58.403559 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -185.489018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.489018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.550631 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.213 local terms energy: -58.196371 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -181.819824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.819824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.819824 (E_RNA) where: Base-Base interactions energy: -121.946 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.478 local terms energy: -59.396380 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -169.997288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.997288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.412854 (E_RNA) where: Base-Base interactions energy: -113.957 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.124 local terms energy: -56.331781 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -159.518403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.518403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536822 (E_RNA) where: Base-Base interactions energy: -101.398 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.528 local terms energy: -57.610696 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -163.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.211729 (E_RNA) where: Base-Base interactions energy: -103.047 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.007 local terms energy: -60.158303 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -152.915797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.915797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.942281 (E_RNA) where: Base-Base interactions energy: -99.883 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.299 local terms energy: -52.760759 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -210.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.517474 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.140 local terms energy: -68.019260 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.633 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: 358 Temperature: 0.950000 Total energy: -213.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.923971 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.061 local terms energy: -66.579147 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -16.384 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: 358 Temperature: 1.000000 Total energy: -191.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.591583 (E_RNA) where: Base-Base interactions energy: -131.195 where: short stacking energy: -54.550 Base-Backbone interact. energy: -0.180 local terms energy: -60.216410 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -186.754153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.754153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.755663 (E_RNA) where: Base-Base interactions energy: -121.828 where: short stacking energy: -62.548 Base-Backbone interact. energy: -0.587 local terms energy: -64.340729 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -175.626568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.626568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.675378 (E_RNA) where: Base-Base interactions energy: -110.916 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.026 local terms energy: -64.732612 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -172.718651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.718651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.718651 (E_RNA) where: Base-Base interactions energy: -115.591 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.482 local terms energy: -56.645338 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -170.446861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.709026 (E_RNA) where: Base-Base interactions energy: -113.493 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.208 local terms energy: -57.007970 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -159.133306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.133306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.225293 (E_RNA) where: Base-Base interactions energy: -108.054 where: short stacking energy: -45.823 Base-Backbone interact. energy: 0.311 local terms energy: -51.481457 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -164.932297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.932297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.966677 (E_RNA) where: Base-Base interactions energy: -108.437 where: short stacking energy: -53.490 Base-Backbone interact. energy: -0.148 local terms energy: -56.381174 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -146.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.910215 (E_RNA) where: Base-Base interactions energy: -97.737 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.522 local terms energy: -48.651790 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -194.416985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416985 (E_RNA) where: Base-Base interactions energy: -134.842 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.184 local terms energy: -59.390442 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -8.931 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -214.708733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.708733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.407320 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.060 local terms energy: -71.949625 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -199.491480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.491480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.491480 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.102 local terms energy: -65.174679 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -178.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.045624 (E_RNA) where: Base-Base interactions energy: -119.712 where: short stacking energy: -58.947 Base-Backbone interact. energy: -0.003 local terms energy: -58.330333 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.808 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: 359 Temperature: 1.100000 Total energy: -161.269716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.269716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.320740 (E_RNA) where: Base-Base interactions energy: -108.596 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.086 local terms energy: -52.639135 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -188.413074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.413074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.475533 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -50.363 Base-Backbone interact. energy: 0.842 local terms energy: -55.666423 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -171.118577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.118577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.121399 (E_RNA) where: Base-Base interactions energy: -114.979 where: short stacking energy: -44.266 Base-Backbone interact. energy: -0.121 local terms energy: -56.021764 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -167.889822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.889822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.961109 (E_RNA) where: Base-Base interactions energy: -111.494 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.118 local terms energy: -56.349350 where: bonds (distance) C4'-P energy: -8.013 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -148.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.482925 (E_RNA) where: Base-Base interactions energy: -96.802 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.288 local terms energy: -51.393792 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -152.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.641848 (E_RNA) where: Base-Base interactions energy: -90.543 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.572 local terms energy: -61.527574 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -210.042588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.042588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.112931 (E_RNA) where: Base-Base interactions energy: -144.413 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.101 local terms energy: -65.598860 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -190.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844280 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.317 local terms energy: -60.994200 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -201.497196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497196 (E_RNA) where: Base-Base interactions energy: -137.300 where: short stacking energy: -64.238 Base-Backbone interact. energy: -0.141 local terms energy: -64.055786 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -16.413 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: 360 Temperature: 1.050000 Total energy: -197.013688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.013688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.017835 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.145 local terms energy: -58.896041 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -194.092281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.092281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.324808 (E_RNA) where: Base-Base interactions energy: -131.267 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.566 local terms energy: -62.491964 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -174.051296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.062160 (E_RNA) where: Base-Base interactions energy: -121.734 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.103 local terms energy: -52.224548 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -177.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.337770 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -54.548 Base-Backbone interact. energy: -0.025 local terms energy: -62.814792 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -166.151300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.151300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.222719 (E_RNA) where: Base-Base interactions energy: -109.315 where: short stacking energy: -50.825 Base-Backbone interact. energy: -0.132 local terms energy: -56.775612 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -151.857674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.857674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.903167 (E_RNA) where: Base-Base interactions energy: -106.289 where: short stacking energy: -38.806 Base-Backbone interact. energy: 0.754 local terms energy: -46.368056 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -158.277592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.277592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.305775 (E_RNA) where: Base-Base interactions energy: -96.375 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.012 local terms energy: -61.918150 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -206.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.230463 (E_RNA) where: Base-Base interactions energy: -142.658 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.095 local terms energy: -64.477387 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -203.487555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.487555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691571 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.157 local terms energy: -65.413156 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -192.619362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.619362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.638309 (E_RNA) where: Base-Base interactions energy: -122.370 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.018 local terms energy: -70.250455 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -191.972706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.972706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.022489 (E_RNA) where: Base-Base interactions energy: -127.648 where: short stacking energy: -51.661 Base-Backbone interact. energy: -0.616 local terms energy: -63.758648 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -175.313873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.313873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.335576 (E_RNA) where: Base-Base interactions energy: -112.104 where: short stacking energy: -48.886 Base-Backbone interact. energy: 0.790 local terms energy: -64.021176 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -177.608745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.608745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.667951 (E_RNA) where: Base-Base interactions energy: -119.884 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.331 local terms energy: -57.452645 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -165.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.626183 (E_RNA) where: Base-Base interactions energy: -115.321 where: short stacking energy: -47.234 Base-Backbone interact. energy: -0.288 local terms energy: -50.017465 where: bonds (distance) C4'-P energy: -8.445 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -170.157994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.157994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.188501 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -39.715 Base-Backbone interact. energy: 1.002 local terms energy: -56.453681 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -156.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.049191 (E_RNA) where: Base-Base interactions energy: -101.904 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.146 local terms energy: -53.999111 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -156.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.474405 (E_RNA) where: Base-Base interactions energy: -101.731 where: short stacking energy: -49.534 Base-Backbone interact. energy: -0.101 local terms energy: -54.642658 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -192.191590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.191590 (E_RNA) where: Base-Base interactions energy: -128.966 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.006 local terms energy: -63.219377 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -14.937 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -196.459982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.528702 (E_RNA) where: Base-Base interactions energy: -131.309 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.070 local terms energy: -65.149110 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -202.001192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.001192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.094336 (E_RNA) where: Base-Base interactions energy: -138.328 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.004 local terms energy: -63.762435 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -191.861610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.106913 (E_RNA) where: Base-Base interactions energy: -131.176 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.264 local terms energy: -60.666444 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -184.825403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.825403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.830244 (E_RNA) where: Base-Base interactions energy: -115.603 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.037 local terms energy: -69.191023 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -168.952073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.952073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.006647 (E_RNA) where: Base-Base interactions energy: -116.103 where: short stacking energy: -44.557 Base-Backbone interact. energy: 0.677 local terms energy: -53.580733 where: bonds (distance) C4'-P energy: -7.158 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -168.341278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.341278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.439169 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.039 local terms energy: -56.882500 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -164.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.090382 (E_RNA) where: Base-Base interactions energy: -113.812 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.479 local terms energy: -50.799264 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -142.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.204382 (E_RNA) where: Base-Base interactions energy: -92.432 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.416 local terms energy: -49.356635 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -151.414354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.414354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.538271 (E_RNA) where: Base-Base interactions energy: -94.415 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.455 local terms energy: -56.669186 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -207.220344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.220344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241839 (E_RNA) where: Base-Base interactions energy: -141.707 where: short stacking energy: -63.942 Base-Backbone interact. energy: -0.001 local terms energy: -65.533792 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -216.155247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.155247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178101 (E_RNA) where: Base-Base interactions energy: -148.484 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.058 local terms energy: -67.635496 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -193.091317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.091317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.199334 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.078 local terms energy: -62.441754 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -193.506963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.506963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.526466 (E_RNA) where: Base-Base interactions energy: -130.354 where: short stacking energy: -53.794 Base-Backbone interact. energy: -0.106 local terms energy: -63.066122 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -168.039638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.039638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.244201 (E_RNA) where: Base-Base interactions energy: -108.920 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.032 local terms energy: -59.291491 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -9.991 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -168.590260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.590260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.657409 (E_RNA) where: Base-Base interactions energy: -101.307 where: short stacking energy: -44.718 Base-Backbone interact. energy: -0.034 local terms energy: -67.317055 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -196.012011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.012011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.251767 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -48.898 Base-Backbone interact. energy: -0.325 local terms energy: -58.198141 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -133.535369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535369 (E_RNA) where: Base-Base interactions energy: -82.673 where: short stacking energy: -34.918 Base-Backbone interact. energy: -0.121 local terms energy: -50.741254 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -147.847574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.847574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.111803 (E_RNA) where: Base-Base interactions energy: -97.144 where: short stacking energy: -42.933 Base-Backbone interact. energy: -0.098 local terms energy: -50.869876 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -144.093026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.093026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.093026 (E_RNA) where: Base-Base interactions energy: -96.718 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.088 local terms energy: -47.286936 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -9.426 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -7.351 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -211.417825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.417825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.569889 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.000 local terms energy: -72.167010 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -208.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.824138 (E_RNA) where: Base-Base interactions energy: -147.237 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.002 local terms energy: -61.584779 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -188.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.090161 (E_RNA) where: Base-Base interactions energy: -121.906 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.098 local terms energy: -66.086316 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -187.017086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.017086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092824 (E_RNA) where: Base-Base interactions energy: -129.916 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.178 local terms energy: -56.999017 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -194.628482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.628482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.793639 (E_RNA) where: Base-Base interactions energy: -133.300 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.406 local terms energy: -61.088011 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -167.953444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.953444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.953444 (E_RNA) where: Base-Base interactions energy: -112.582 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.180 local terms energy: -55.190642 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -182.008254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.008254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.187328 (E_RNA) where: Base-Base interactions energy: -122.890 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.188 local terms energy: -59.109034 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -146.925295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.925295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.926452 (E_RNA) where: Base-Base interactions energy: -89.209 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.050 local terms energy: -57.667546 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -150.323009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.323009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.445455 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -40.939 Base-Backbone interact. energy: -1.084 local terms energy: -54.270343 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -154.690686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.690686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.889777 (E_RNA) where: Base-Base interactions energy: -103.363 where: short stacking energy: -48.321 Base-Backbone interact. energy: 0.369 local terms energy: -51.895863 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -208.974692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.974692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111538 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.009 local terms energy: -65.332487 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -187.263035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.263035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.362351 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.329 local terms energy: -58.887012 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -193.556704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.556704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616066 (E_RNA) where: Base-Base interactions energy: -140.102 where: short stacking energy: -56.145 Base-Backbone interact. energy: 1.149 local terms energy: -54.662972 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -0.322 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -201.487287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.611762 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.072 local terms energy: -71.330689 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -188.250656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.250656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.281271 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.887 local terms energy: -57.797348 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -191.121724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.121724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.391370 (E_RNA) where: Base-Base interactions energy: -125.156 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.234 local terms energy: -66.001353 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -151.939438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.975118 (E_RNA) where: Base-Base interactions energy: -99.359 where: short stacking energy: -38.598 Base-Backbone interact. energy: 0.558 local terms energy: -53.173832 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -165.000039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.000039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.136463 (E_RNA) where: Base-Base interactions energy: -107.616 where: short stacking energy: -56.313 Base-Backbone interact. energy: -0.223 local terms energy: -57.298025 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -142.892668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.926997 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.107 local terms energy: -59.028315 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -145.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.837839 (E_RNA) where: Base-Base interactions energy: -91.205 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.257 local terms energy: -54.376557 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -191.643504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.661385 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.056 local terms energy: -64.885122 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -208.500308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.500308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.822621 (E_RNA) where: Base-Base interactions energy: -139.528 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.001 local terms energy: -69.293482 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -204.750265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.750265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.777442 (E_RNA) where: Base-Base interactions energy: -141.452 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.315 local terms energy: -63.010429 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -199.762135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.762135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.945528 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.140 local terms energy: -57.770074 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -186.208782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.208782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.261729 (E_RNA) where: Base-Base interactions energy: -128.843 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.063 local terms energy: -57.355144 where: bonds (distance) C4'-P energy: -7.807 bonds (distance) P-C4' energy: -6.518 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -173.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.111338 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.031 local terms energy: -60.973852 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -173.872011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.872011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.917841 (E_RNA) where: Base-Base interactions energy: -117.972 where: short stacking energy: -54.164 Base-Backbone interact. energy: 2.549 local terms energy: -58.495021 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -152.968754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.968754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.980960 (E_RNA) where: Base-Base interactions energy: -103.724 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.767 local terms energy: -48.490496 where: bonds (distance) C4'-P energy: -4.023 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -144.955213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.955213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.985454 (E_RNA) where: Base-Base interactions energy: -90.293 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.787 local terms energy: -53.904849 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -133.530607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.530607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.533311 (E_RNA) where: Base-Base interactions energy: -90.363 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.098 local terms energy: -43.072682 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -205.187574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.187574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.187574 (E_RNA) where: Base-Base interactions energy: -130.433 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.197 local terms energy: -74.557759 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -207.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902625 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.732 local terms energy: -66.790800 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -15.841 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: 367 Temperature: 1.000000 Total energy: -202.253532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.396621 (E_RNA) where: Base-Base interactions energy: -136.514 where: short stacking energy: -53.750 Base-Backbone interact. energy: -0.018 local terms energy: -65.865511 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -196.306587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.306587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396619 (E_RNA) where: Base-Base interactions energy: -135.019 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.191 local terms energy: -61.186247 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -179.653336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.873039 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.117 local terms energy: -57.308048 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -177.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.055290 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.122 local terms energy: -67.324318 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -174.915305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.915305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264413 (E_RNA) where: Base-Base interactions energy: -115.098 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.024 local terms energy: -60.142615 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -152.633468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.633468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.692409 (E_RNA) where: Base-Base interactions energy: -100.602 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.151 local terms energy: -51.939467 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -141.906123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.906123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.980840 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.811 local terms energy: -46.460398 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -153.939469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.939469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.061693 (E_RNA) where: Base-Base interactions energy: -101.998 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.518 local terms energy: -51.545702 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -203.058748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.058748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.058748 (E_RNA) where: Base-Base interactions energy: -128.043 where: short stacking energy: -69.870 Base-Backbone interact. energy: -0.208 local terms energy: -74.807403 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -16.907 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -194.417692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.453965 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.120 local terms energy: -65.249196 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -212.599618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.599618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609713 (E_RNA) where: Base-Base interactions energy: -153.342 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.092 local terms energy: -59.175277 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -202.940195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.940195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.063483 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.145 local terms energy: -70.979000 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -176.372120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.459398 (E_RNA) where: Base-Base interactions energy: -111.014 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.238 local terms energy: -65.207509 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -180.725547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.725547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.821598 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.336 local terms energy: -60.388069 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -151.649762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.649762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.233357 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.036 local terms energy: -57.805465 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -176.315244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.315244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.893548 (E_RNA) where: Base-Base interactions energy: -120.069 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.100 local terms energy: -56.724266 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.578 (S_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: 368 Temperature: 1.300000 Total energy: -147.994548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.994548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.048637 (E_RNA) where: Base-Base interactions energy: -97.273 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.059 local terms energy: -50.715780 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -141.976575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.001057 (E_RNA) where: Base-Base interactions energy: -97.486 where: short stacking energy: -35.549 Base-Backbone interact. energy: -0.184 local terms energy: -44.331078 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -202.958562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.958562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.344151 (E_RNA) where: Base-Base interactions energy: -136.322 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.712 local terms energy: -66.309828 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -222.034998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048670 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -62.503 Base-Backbone interact. energy: -0.100 local terms energy: -64.763795 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -202.783796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.783796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833300 (E_RNA) where: Base-Base interactions energy: -138.403 where: short stacking energy: -49.926 Base-Backbone interact. energy: -0.241 local terms energy: -64.188509 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -199.406650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.406650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299469 (E_RNA) where: Base-Base interactions energy: -140.968 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.076 local terms energy: -59.254607 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -199.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.007116 (E_RNA) where: Base-Base interactions energy: -133.732 where: short stacking energy: -53.967 Base-Backbone interact. energy: -0.480 local terms energy: -65.795690 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -171.022295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.022295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022295 (E_RNA) where: Base-Base interactions energy: -111.822 where: short stacking energy: -42.121 Base-Backbone interact. energy: -0.841 local terms energy: -58.359455 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -155.914004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.914004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.917165 (E_RNA) where: Base-Base interactions energy: -97.822 where: short stacking energy: -44.163 Base-Backbone interact. energy: 0.024 local terms energy: -58.118956 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -166.360985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.360985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.360985 (E_RNA) where: Base-Base interactions energy: -108.265 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.025 local terms energy: -58.070901 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -151.733550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.225749 (E_RNA) where: Base-Base interactions energy: -91.013 where: short stacking energy: -36.018 Base-Backbone interact. energy: -0.343 local terms energy: -60.868925 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -124.788953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.788953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098815 (E_RNA) where: Base-Base interactions energy: -70.239 where: short stacking energy: -35.239 Base-Backbone interact. energy: -0.007 local terms energy: -54.853552 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -222.508135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.508135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.508135 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.132 local terms energy: -67.567362 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -11.852 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: 370 Temperature: 0.950000 Total energy: -204.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.570956 (E_RNA) where: Base-Base interactions energy: -129.427 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.300 local terms energy: -74.843769 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -212.510120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.510120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.598645 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -58.181 Base-Backbone interact. energy: -1.101 local terms energy: -64.685871 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -189.614044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.614044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.614044 (E_RNA) where: Base-Base interactions energy: -123.832 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.405 local terms energy: -65.376987 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -9.753 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.018 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: 370 Temperature: 1.100000 Total energy: -193.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.898234 (E_RNA) where: Base-Base interactions energy: -130.663 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.003 local terms energy: -63.232229 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -175.362099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.396807 (E_RNA) where: Base-Base interactions energy: -112.370 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.100 local terms energy: -62.927494 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -191.343808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.343808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.389797 (E_RNA) where: Base-Base interactions energy: -134.429 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.145 local terms energy: -56.815289 where: bonds (distance) C4'-P energy: -7.616 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -139.418253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.418253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.429625 (E_RNA) where: Base-Base interactions energy: -86.802 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.034 local terms energy: -52.593588 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -167.197729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.211155 (E_RNA) where: Base-Base interactions energy: -113.885 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.573 local terms energy: -52.752991 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -9.449 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -136.927808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.927808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.077617 (E_RNA) where: Base-Base interactions energy: -80.896 where: short stacking energy: -42.685 Base-Backbone interact. energy: -0.399 local terms energy: -55.782922 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -220.582151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.582151 (E_RNA) where: Base-Base interactions energy: -154.610 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.036 local terms energy: -65.936494 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -15.237 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: 371 Temperature: 0.950000 Total energy: -198.284191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.284191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.423244 (E_RNA) where: Base-Base interactions energy: -129.168 where: short stacking energy: -62.418 Base-Backbone interact. energy: -0.767 local terms energy: -68.488066 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -204.269323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.269323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.269323 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.264 local terms energy: -66.662244 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -12.731 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: 371 Temperature: 1.050000 Total energy: -191.670307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.670307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.835371 (E_RNA) where: Base-Base interactions energy: -132.452 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.145 local terms energy: -59.237597 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -183.806032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.806032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.043377 (E_RNA) where: Base-Base interactions energy: -125.830 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.502 local terms energy: -57.711216 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -169.417593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.417593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.174887 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.043 local terms energy: -62.421373 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.757 (S_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: 371 Temperature: 1.200000 Total energy: -169.739060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.739060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.739060 (E_RNA) where: Base-Base interactions energy: -110.743 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.345 local terms energy: -58.651152 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -13.044 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: 371 Temperature: 1.250000 Total energy: -158.392755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.392755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.392755 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -48.066 Base-Backbone interact. energy: -0.049 local terms energy: -44.789323 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -154.198052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.198052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.641302 (E_RNA) where: Base-Base interactions energy: -95.278 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.194 local terms energy: -59.168902 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -147.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.719410 (E_RNA) where: Base-Base interactions energy: -102.865 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.596 local terms energy: -44.259275 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -6.818 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -226.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.665116 (E_RNA) where: Base-Base interactions energy: -156.417 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.028 local terms energy: -70.219863 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -201.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.564035 (E_RNA) where: Base-Base interactions energy: -137.403 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.198 local terms energy: -63.963088 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -201.758811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.758811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.768890 (E_RNA) where: Base-Base interactions energy: -133.207 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.001 local terms energy: -68.561472 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -194.987479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.987479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.098402 (E_RNA) where: Base-Base interactions energy: -125.451 where: short stacking energy: -52.787 Base-Backbone interact. energy: -0.192 local terms energy: -69.455311 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -193.007673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.007673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.027397 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.032 local terms energy: -68.712011 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -169.348572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.348572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.477532 (E_RNA) where: Base-Base interactions energy: -110.180 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.258 local terms energy: -59.039488 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -169.328343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.328343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.420425 (E_RNA) where: Base-Base interactions energy: -118.938 where: short stacking energy: -57.265 Base-Backbone interact. energy: 0.159 local terms energy: -50.641362 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -152.739825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.739825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.744768 (E_RNA) where: Base-Base interactions energy: -101.898 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.231 local terms energy: -50.615504 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -5.099 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -140.924322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.924322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.936506 (E_RNA) where: Base-Base interactions energy: -98.227 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.209 local terms energy: -42.500633 where: bonds (distance) C4'-P energy: -4.126 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -163.607348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.607348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.815720 (E_RNA) where: Base-Base interactions energy: -103.638 where: short stacking energy: -54.029 Base-Backbone interact. energy: -0.022 local terms energy: -60.155160 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -219.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.838474 (E_RNA) where: Base-Base interactions energy: -154.986 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.064 local terms energy: -64.787884 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -207.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.629242 (E_RNA) where: Base-Base interactions energy: -137.501 where: short stacking energy: -60.320 Base-Backbone interact. energy: -0.102 local terms energy: -70.025651 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -190.590229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.590229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.590229 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -51.594 Base-Backbone interact. energy: -1.357 local terms energy: -58.247011 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -194.594916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.594916 (E_RNA) where: Base-Base interactions energy: -130.959 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.236 local terms energy: -63.399836 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -16.583 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: 373 Temperature: 1.100000 Total energy: -190.407775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.407775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473074 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.001 local terms energy: -70.266642 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -190.586576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.586576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.586576 (E_RNA) where: Base-Base interactions energy: -134.554 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.037 local terms energy: -55.995157 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -12.558 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: 373 Temperature: 1.200000 Total energy: -168.541177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677562 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.738 local terms energy: -51.190171 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -144.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.564522 (E_RNA) where: Base-Base interactions energy: -94.267 where: short stacking energy: -35.952 Base-Backbone interact. energy: 1.265 local terms energy: -51.563242 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -147.478990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.478990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.489032 (E_RNA) where: Base-Base interactions energy: -92.502 where: short stacking energy: -36.304 Base-Backbone interact. energy: -0.792 local terms energy: -54.195267 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -9.622 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -145.731777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.731777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.731777 (E_RNA) where: Base-Base interactions energy: -91.940 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.734 local terms energy: -53.057993 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -212.211030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.247459 (E_RNA) where: Base-Base interactions energy: -140.853 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.000 local terms energy: -71.394701 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -208.730563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.730563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.902047 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.019 local terms energy: -58.929876 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -196.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163638 (E_RNA) where: Base-Base interactions energy: -130.100 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.627 local terms energy: -65.436822 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -14.952 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: 374 Temperature: 1.050000 Total energy: -186.283267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.283267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.302155 (E_RNA) where: Base-Base interactions energy: -117.081 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.186 local terms energy: -69.035974 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -171.012001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.012001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.308985 (E_RNA) where: Base-Base interactions energy: -116.073 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.137 local terms energy: -55.098755 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -190.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.630457 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.070 local terms energy: -70.608375 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -173.094170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.094170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.176621 (E_RNA) where: Base-Base interactions energy: -114.094 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.769 local terms energy: -58.314154 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -161.281963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.633740 (E_RNA) where: Base-Base interactions energy: -107.833 where: short stacking energy: -51.775 Base-Backbone interact. energy: -0.030 local terms energy: -53.770208 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -164.786509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.834518 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -45.714 Base-Backbone interact. energy: 1.123 local terms energy: -50.872232 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -1.291 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -161.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525453 (E_RNA) where: Base-Base interactions energy: -105.377 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.411 local terms energy: -55.737086 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -214.743544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743544 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.001 local terms energy: -71.304478 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -19.608 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: 375 Temperature: 0.950000 Total energy: -202.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.142934 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.025 local terms energy: -64.662627 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -14.929 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: 375 Temperature: 1.000000 Total energy: -204.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316349 (E_RNA) where: Base-Base interactions energy: -133.271 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.264 local terms energy: -70.780785 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -197.889475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.889475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.088290 (E_RNA) where: Base-Base interactions energy: -129.119 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.642 local terms energy: -68.327652 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -191.158371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.158371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.159049 (E_RNA) where: Base-Base interactions energy: -122.259 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.063 local terms energy: -68.836939 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -180.753488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.753488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917592 (E_RNA) where: Base-Base interactions energy: -121.618 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.071 local terms energy: -59.228993 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -188.007286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.007286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.007286 (E_RNA) where: Base-Base interactions energy: -121.384 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.163 local terms energy: -66.460554 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -169.138980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.138980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.229374 (E_RNA) where: Base-Base interactions energy: -109.205 where: short stacking energy: -53.845 Base-Backbone interact. energy: -0.122 local terms energy: -59.902154 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -156.389654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.389654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.402565 (E_RNA) where: Base-Base interactions energy: -96.977 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.006 local terms energy: -59.419157 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -132.364693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.364693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526319 (E_RNA) where: Base-Base interactions energy: -80.968 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.231 local terms energy: -51.327395 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -216.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308112 (E_RNA) where: Base-Base interactions energy: -142.378 where: short stacking energy: -63.759 Base-Backbone interact. energy: 0.173 local terms energy: -74.103236 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -220.643435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.656513 (E_RNA) where: Base-Base interactions energy: -159.429 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.104 local terms energy: -61.122970 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -204.903035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.903035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.964633 (E_RNA) where: Base-Base interactions energy: -132.580 where: short stacking energy: -63.493 Base-Backbone interact. energy: -1.028 local terms energy: -71.356549 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -201.501116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.501116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.645530 (E_RNA) where: Base-Base interactions energy: -137.481 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.136 local terms energy: -64.028222 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -177.389913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.389913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.404073 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -45.462 Base-Backbone interact. energy: 0.148 local terms energy: -60.097665 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -11.558 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -177.481128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.481128 (E_RNA) where: Base-Base interactions energy: -122.144 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.048 local terms energy: -55.289506 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -14.397 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: 376 Temperature: 1.200000 Total energy: -175.737886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.737886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884366 (E_RNA) where: Base-Base interactions energy: -115.611 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.406 local terms energy: -59.867478 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -168.092144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.092144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.203193 (E_RNA) where: Base-Base interactions energy: -113.852 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.662 local terms energy: -53.688766 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -144.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.923011 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -40.917 Base-Backbone interact. energy: 2.544 local terms energy: -50.919273 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -160.550331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.550331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.579230 (E_RNA) where: Base-Base interactions energy: -104.328 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.137 local terms energy: -56.113587 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -209.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.185471 (E_RNA) where: Base-Base interactions energy: -138.215 where: short stacking energy: -59.754 Base-Backbone interact. energy: -0.289 local terms energy: -70.681285 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -210.784547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.784547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.831212 (E_RNA) where: Base-Base interactions energy: -140.871 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.146 local terms energy: -69.814723 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -198.788762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.818248 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.023 local terms energy: -57.679762 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -183.934984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.934984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.969001 (E_RNA) where: Base-Base interactions energy: -117.548 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.064 local terms energy: -66.357792 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -194.995187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.995187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.003817 (E_RNA) where: Base-Base interactions energy: -124.301 where: short stacking energy: -55.517 Base-Backbone interact. energy: -0.666 local terms energy: -70.036974 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -166.595595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.595595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.636157 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.629 local terms energy: -52.807552 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -171.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.488963 (E_RNA) where: Base-Base interactions energy: -108.699 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.144 local terms energy: -62.645624 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -145.306784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.306784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.379710 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.404 local terms energy: -53.541462 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -175.169933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.169933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.226993 (E_RNA) where: Base-Base interactions energy: -129.600 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.201 local terms energy: -45.425472 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -139.598404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.598404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.634023 (E_RNA) where: Base-Base interactions energy: -92.368 where: short stacking energy: -55.337 Base-Backbone interact. energy: -0.126 local terms energy: -47.140616 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -7.651 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -211.374713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378474 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.003 local terms energy: -70.272139 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -206.640892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.640892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.640892 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.423 local terms energy: -74.596224 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -20.795 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: 378 Temperature: 1.000000 Total energy: -206.512110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.525645 (E_RNA) where: Base-Base interactions energy: -141.810 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.127 local terms energy: -64.588203 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -192.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330042 (E_RNA) where: Base-Base interactions energy: -132.835 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.233 local terms energy: -59.262523 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -172.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.384443 (E_RNA) where: Base-Base interactions energy: -109.784 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.056 local terms energy: -62.544432 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -188.715536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.715536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.770609 (E_RNA) where: Base-Base interactions energy: -133.170 where: short stacking energy: -57.311 Base-Backbone interact. energy: -0.014 local terms energy: -55.587048 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -156.627119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.627119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.675248 (E_RNA) where: Base-Base interactions energy: -97.059 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.125 local terms energy: -59.490857 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -160.869262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.869262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.031768 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.084 local terms energy: -59.874890 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -161.469081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.469081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.824806 (E_RNA) where: Base-Base interactions energy: -105.409 where: short stacking energy: -43.218 Base-Backbone interact. energy: -1.742 local terms energy: -54.674222 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -146.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.147756 (E_RNA) where: Base-Base interactions energy: -100.199 where: short stacking energy: -39.803 Base-Backbone interact. energy: -0.172 local terms energy: -45.777012 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -204.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.224955 (E_RNA) where: Base-Base interactions energy: -133.752 where: short stacking energy: -58.343 Base-Backbone interact. energy: -0.053 local terms energy: -70.419822 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -212.377873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.377873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377873 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.039 local terms energy: -70.994823 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -192.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.333594 (E_RNA) where: Base-Base interactions energy: -125.070 where: short stacking energy: -58.277 Base-Backbone interact. energy: -0.639 local terms energy: -66.625392 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -187.311020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.311020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.311020 (E_RNA) where: Base-Base interactions energy: -129.660 where: short stacking energy: -60.296 Base-Backbone interact. energy: -0.134 local terms energy: -57.517210 where: bonds (distance) C4'-P energy: -8.030 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -13.042 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: 379 Temperature: 1.100000 Total energy: -182.044299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.044299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238213 (E_RNA) where: Base-Base interactions energy: -121.756 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.409 local terms energy: -60.073633 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -189.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.231959 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.574 local terms energy: -63.508615 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -169.301390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.301390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.529051 (E_RNA) where: Base-Base interactions energy: -110.141 where: short stacking energy: -57.973 Base-Backbone interact. energy: 0.309 local terms energy: -59.697100 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -171.799716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.799716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.803209 (E_RNA) where: Base-Base interactions energy: -115.065 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.015 local terms energy: -56.723695 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -10.582 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -150.517167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.517167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544380 (E_RNA) where: Base-Base interactions energy: -109.138 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.248 local terms energy: -41.158321 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -6.987 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -158.168894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.248807 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.101 local terms energy: -62.379221 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -211.619776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.619776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.742042 (E_RNA) where: Base-Base interactions energy: -149.643 where: short stacking energy: -59.463 Base-Backbone interact. energy: -1.705 local terms energy: -60.394487 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -201.788517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.788517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.833007 (E_RNA) where: Base-Base interactions energy: -131.226 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.996 local terms energy: -69.611016 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -209.205837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.205837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.231742 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.566 local terms energy: -68.691366 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -202.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.955087 (E_RNA) where: Base-Base interactions energy: -135.935 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.434 local terms energy: -66.585793 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -205.108533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.472026 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -62.643 Base-Backbone interact. energy: -0.002 local terms energy: -65.176528 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -176.679449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.679449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.679449 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -46.790 Base-Backbone interact. energy: -0.543 local terms energy: -63.599370 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -14.018 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: 380 Temperature: 1.200000 Total energy: -166.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.803723 (E_RNA) where: Base-Base interactions energy: -106.273 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.127 local terms energy: -60.403251 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -153.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.432400 (E_RNA) where: Base-Base interactions energy: -94.255 where: short stacking energy: -45.882 Base-Backbone interact. energy: -0.185 local terms energy: -58.992611 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -144.884838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.884838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.933351 (E_RNA) where: Base-Base interactions energy: -103.469 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.577 local terms energy: -40.887226 where: bonds (distance) C4'-P energy: -5.291 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -137.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.477392 (E_RNA) where: Base-Base interactions energy: -101.862 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.126 local terms energy: -35.489988 where: bonds (distance) C4'-P energy: -5.130 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -3.576 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -213.171052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171052 (E_RNA) where: Base-Base interactions energy: -147.933 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.692 local terms energy: -64.546386 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -15.837 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -202.548273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.548273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.548273 (E_RNA) where: Base-Base interactions energy: -138.418 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.269 local terms energy: -63.860873 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -203.459654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.459654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.459766 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.168 local terms energy: -64.591201 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -196.730008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.032466 (E_RNA) where: Base-Base interactions energy: -130.276 where: short stacking energy: -63.071 Base-Backbone interact. energy: 1.491 local terms energy: -68.247733 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -185.083245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.083245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083245 (E_RNA) where: Base-Base interactions energy: -121.868 where: short stacking energy: -51.706 Base-Backbone interact. energy: -0.876 local terms energy: -62.339912 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -12.952 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: 381 Temperature: 1.150000 Total energy: -180.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.902604 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.055 local terms energy: -70.859900 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -166.823941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.823941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.837668 (E_RNA) where: Base-Base interactions energy: -102.942 where: short stacking energy: -48.469 Base-Backbone interact. energy: -0.824 local terms energy: -63.071660 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -155.157620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.157620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.199918 (E_RNA) where: Base-Base interactions energy: -95.329 where: short stacking energy: -42.179 Base-Backbone interact. energy: -0.442 local terms energy: -59.428568 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -155.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.448593 (E_RNA) where: Base-Base interactions energy: -102.940 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.072 local terms energy: -52.436555 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -11.829 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: 381 Temperature: 1.350000 Total energy: -150.302821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.302821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.326419 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.007 local terms energy: -49.830526 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -208.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.199950 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.012 local terms energy: -73.963474 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -211.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.833831 (E_RNA) where: Base-Base interactions energy: -144.929 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.698 local terms energy: -66.205952 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -212.251617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.329885 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -64.514 Base-Backbone interact. energy: -0.141 local terms energy: -68.877581 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -194.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.850085 (E_RNA) where: Base-Base interactions energy: -131.622 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.005 local terms energy: -63.223009 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -180.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479292 (E_RNA) where: Base-Base interactions energy: -123.338 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.190 local terms energy: -56.951754 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -181.926146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.926146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.969917 (E_RNA) where: Base-Base interactions energy: -120.399 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.419 local terms energy: -61.151410 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -154.979132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.979132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.272609 (E_RNA) where: Base-Base interactions energy: -100.502 where: short stacking energy: -47.333 Base-Backbone interact. energy: 0.088 local terms energy: -54.858396 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -151.442954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.442954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.650114 (E_RNA) where: Base-Base interactions energy: -105.622 where: short stacking energy: -41.942 Base-Backbone interact. energy: -0.828 local terms energy: -45.200164 where: bonds (distance) C4'-P energy: -5.740 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -155.442901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.442901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.442901 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.074 local terms energy: -50.949100 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -9.296 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: 382 Temperature: 1.350000 Total energy: -155.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.476601 (E_RNA) where: Base-Base interactions energy: -111.373 where: short stacking energy: -42.307 Base-Backbone interact. energy: -0.063 local terms energy: -44.040528 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -6.764 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -0.058 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -212.189694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.189694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.197396 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.031 local terms energy: -68.744433 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -213.136166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.136166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.277381 (E_RNA) where: Base-Base interactions energy: -140.294 where: short stacking energy: -60.517 Base-Backbone interact. energy: -0.081 local terms energy: -72.903020 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -201.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.167278 (E_RNA) where: Base-Base interactions energy: -130.077 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.080 local terms energy: -71.010372 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -188.199693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.199693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.199693 (E_RNA) where: Base-Base interactions energy: -132.284 where: short stacking energy: -52.160 Base-Backbone interact. energy: 0.071 local terms energy: -55.987443 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -199.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.252055 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.099 local terms energy: -67.971850 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -174.128511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.128511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.130965 (E_RNA) where: Base-Base interactions energy: -114.683 where: short stacking energy: -46.199 Base-Backbone interact. energy: -0.155 local terms energy: -59.292678 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -200.470716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.470716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.550408 (E_RNA) where: Base-Base interactions energy: -139.801 where: short stacking energy: -57.697 Base-Backbone interact. energy: -0.730 local terms energy: -60.019540 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -139.170019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.170019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.359570 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.976 local terms energy: -48.308520 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -153.006565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.006565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.071645 (E_RNA) where: Base-Base interactions energy: -103.574 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.413 local terms energy: -49.085168 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -150.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.447970 (E_RNA) where: Base-Base interactions energy: -89.450 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.170 local terms energy: -60.827844 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -214.882427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.882427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.976281 (E_RNA) where: Base-Base interactions energy: -140.228 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.173 local terms energy: -74.575795 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -207.162792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.162792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162792 (E_RNA) where: Base-Base interactions energy: -132.868 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.036 local terms energy: -74.258419 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.812 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: 384 Temperature: 1.000000 Total energy: -210.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.501116 (E_RNA) where: Base-Base interactions energy: -142.242 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.707 local terms energy: -68.552697 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -201.486476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.486476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.564341 (E_RNA) where: Base-Base interactions energy: -136.902 where: short stacking energy: -57.383 Base-Backbone interact. energy: -0.075 local terms energy: -64.586887 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -187.143947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.143947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.143947 (E_RNA) where: Base-Base interactions energy: -125.815 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.718 local terms energy: -60.610744 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -190.270877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.270877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.591605 (E_RNA) where: Base-Base interactions energy: -126.907 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.002 local terms energy: -63.682420 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -178.890762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.890762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.998031 (E_RNA) where: Base-Base interactions energy: -123.987 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.442 local terms energy: -54.568247 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -156.682421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.717116 (E_RNA) where: Base-Base interactions energy: -97.567 where: short stacking energy: -52.198 Base-Backbone interact. energy: -0.547 local terms energy: -58.602186 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -156.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.364498 (E_RNA) where: Base-Base interactions energy: -93.259 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.011 local terms energy: -63.094204 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -136.404133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.404133 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -37.848 Base-Backbone interact. energy: 0.643 local terms energy: -47.532129 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -7.835 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -214.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099836 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.051 local terms energy: -73.250599 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -215.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.800546 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.704 local terms energy: -67.793057 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -198.603857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.603857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.618112 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -51.559 Base-Backbone interact. energy: 0.419 local terms energy: -60.224612 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -195.631632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.631632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655366 (E_RNA) where: Base-Base interactions energy: -132.472 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.166 local terms energy: -63.017375 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -189.853613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.853613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874502 (E_RNA) where: Base-Base interactions energy: -119.856 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.006 local terms energy: -70.012810 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -187.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.958097 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.591 local terms energy: -65.978836 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -174.564190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.564190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617597 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.094 local terms energy: -58.008880 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -177.341924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.341924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.071576 (E_RNA) where: Base-Base interactions energy: -113.463 where: short stacking energy: -37.486 Base-Backbone interact. energy: 1.452 local terms energy: -66.060589 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -154.619186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.619186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.619186 (E_RNA) where: Base-Base interactions energy: -94.939 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.120 local terms energy: -59.559243 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -129.458095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.458095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.458095 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -31.310 Base-Backbone interact. energy: -0.360 local terms energy: -38.073310 where: bonds (distance) C4'-P energy: -2.888 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -2.956 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -214.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.154527 (E_RNA) where: Base-Base interactions energy: -141.119 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.693 local terms energy: -72.342733 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -213.310489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.310489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.310489 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -64.514 Base-Backbone interact. energy: 1.068 local terms energy: -70.568770 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -18.827 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: 386 Temperature: 1.000000 Total energy: -211.416936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.416936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.418901 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.000 local terms energy: -66.548946 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -187.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396193 (E_RNA) where: Base-Base interactions energy: -124.009 where: short stacking energy: -54.478 Base-Backbone interact. energy: -1.655 local terms energy: -61.732249 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -9.871 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -177.284225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.284225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.284225 (E_RNA) where: Base-Base interactions energy: -116.410 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.262 local terms energy: -60.612593 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -168.902047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.902047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.979405 (E_RNA) where: Base-Base interactions energy: -109.916 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.983 local terms energy: -58.080118 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -164.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.220581 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.079 local terms energy: -56.964091 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -157.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.496404 (E_RNA) where: Base-Base interactions energy: -97.095 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.550 local terms energy: -59.851117 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -144.990335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.990335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.098370 (E_RNA) where: Base-Base interactions energy: -93.062 where: short stacking energy: -36.812 Base-Backbone interact. energy: 0.592 local terms energy: -52.628869 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -147.521897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.629976 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.207 local terms energy: -51.640415 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -212.382218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.382218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.382218 (E_RNA) where: Base-Base interactions energy: -141.643 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.416 local terms energy: -70.323328 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -215.032271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032271 (E_RNA) where: Base-Base interactions energy: -147.009 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.059 local terms energy: -67.964473 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -17.732 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: 387 Temperature: 1.000000 Total energy: -205.233568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.233568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.286421 (E_RNA) where: Base-Base interactions energy: -132.552 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.005 local terms energy: -72.729237 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -194.806743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.806743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830252 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -63.885 Base-Backbone interact. energy: -0.037 local terms energy: -61.499619 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -195.800815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.800815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.858193 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.349 local terms energy: -69.779861 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -177.636568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.636568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.636568 (E_RNA) where: Base-Base interactions energy: -124.493 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.041 local terms energy: -53.102212 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -168.016694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.016694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.152974 (E_RNA) where: Base-Base interactions energy: -106.390 where: short stacking energy: -52.832 Base-Backbone interact. energy: 2.747 local terms energy: -64.509591 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -175.615734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.615734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.756773 (E_RNA) where: Base-Base interactions energy: -122.120 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.081 local terms energy: -53.555017 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -133.074117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.074117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.074117 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.558 local terms energy: -46.067142 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -154.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.000238 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.948 local terms energy: -42.510149 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -215.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.649671 (E_RNA) where: Base-Base interactions energy: -140.295 where: short stacking energy: -59.997 Base-Backbone interact. energy: -0.362 local terms energy: -74.993178 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -20.719 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: 388 Temperature: 0.950000 Total energy: -212.366454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.366454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473867 (E_RNA) where: Base-Base interactions energy: -142.963 where: short stacking energy: -64.767 Base-Backbone interact. energy: -0.298 local terms energy: -69.213195 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -201.546763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.657480 (E_RNA) where: Base-Base interactions energy: -133.290 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.003 local terms energy: -68.364682 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -196.189670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.189670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.616330 (E_RNA) where: Base-Base interactions energy: -125.397 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.518 local terms energy: -70.701588 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -182.871952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.871952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.498658 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.288 local terms energy: -63.585201 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -189.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.741232 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.383 local terms energy: -57.960372 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -167.671898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.671898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.677417 (E_RNA) where: Base-Base interactions energy: -100.998 where: short stacking energy: -53.796 Base-Backbone interact. energy: -1.151 local terms energy: -65.528427 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -164.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.614515 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.116 local terms energy: -58.497846 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -168.797310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.797310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.273014 (E_RNA) where: Base-Base interactions energy: -116.607 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.061 local terms energy: -52.604865 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -125.664325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.728653 (E_RNA) where: Base-Base interactions energy: -79.322 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.492 local terms energy: -45.914874 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -218.287885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.287885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357210 (E_RNA) where: Base-Base interactions energy: -141.299 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.169 local terms energy: -76.889213 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -198.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.219441 (E_RNA) where: Base-Base interactions energy: -126.278 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.100 local terms energy: -71.841826 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -18.119 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: 389 Temperature: 1.000000 Total energy: -202.598339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.598339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.604475 (E_RNA) where: Base-Base interactions energy: -138.592 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.883 local terms energy: -63.129934 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -196.667934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.667934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.681905 (E_RNA) where: Base-Base interactions energy: -130.610 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.111 local terms energy: -65.960688 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -189.432457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.432457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.770721 (E_RNA) where: Base-Base interactions energy: -126.114 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.003 local terms energy: -63.653911 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -173.723840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.723840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.723840 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -55.797 Base-Backbone interact. energy: 0.234 local terms energy: -57.041762 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -13.376 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -170.524695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.524695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.524695 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.017 local terms energy: -55.396845 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -2.359 tors. eta vs tors. theta energy: -14.300 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -155.208802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.208802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.208802 (E_RNA) where: Base-Base interactions energy: -96.537 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.088 local terms energy: -58.584416 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -164.091779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.091779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.230347 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -51.504 Base-Backbone interact. energy: 0.560 local terms energy: -56.040870 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -134.466114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.466114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.469159 (E_RNA) where: Base-Base interactions energy: -86.285 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.157 local terms energy: -48.026577 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -221.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468844 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.198 local terms energy: -75.445679 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -193.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.963694 (E_RNA) where: Base-Base interactions energy: -122.054 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.222 local terms energy: -71.687481 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -209.482079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.482079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.539926 (E_RNA) where: Base-Base interactions energy: -142.613 where: short stacking energy: -65.946 Base-Backbone interact. energy: 0.648 local terms energy: -67.574931 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -178.652456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.652456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.652456 (E_RNA) where: Base-Base interactions energy: -110.476 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.068 local terms energy: -68.108637 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.130 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: 390 Temperature: 1.100000 Total energy: -175.771267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.771267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.835451 (E_RNA) where: Base-Base interactions energy: -116.780 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.104 local terms energy: -58.951716 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -183.851317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.851317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.871886 (E_RNA) where: Base-Base interactions energy: -123.389 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.066 local terms energy: -60.416882 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -174.976312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.976312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.976317 (E_RNA) where: Base-Base interactions energy: -122.779 where: short stacking energy: -62.440 Base-Backbone interact. energy: -0.156 local terms energy: -52.041362 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -16.783 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -139.034238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.123692 (E_RNA) where: Base-Base interactions energy: -87.443 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.003 local terms energy: -51.677059 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -148.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.468410 (E_RNA) where: Base-Base interactions energy: -95.738 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.830 local terms energy: -51.901135 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -156.583207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.606205 (E_RNA) where: Base-Base interactions energy: -106.911 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.543 local terms energy: -49.151715 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -215.673511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.673511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.768457 (E_RNA) where: Base-Base interactions energy: -145.700 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.145 local terms energy: -69.923053 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -210.243256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.266399 (E_RNA) where: Base-Base interactions energy: -138.658 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.804 local terms energy: -70.805182 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -194.374860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.374860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.374860 (E_RNA) where: Base-Base interactions energy: -131.706 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.471 local terms energy: -62.197465 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -182.827420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.827420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.891520 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.266 local terms energy: -65.995944 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -177.208469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.284527 (E_RNA) where: Base-Base interactions energy: -109.419 where: short stacking energy: -56.076 Base-Backbone interact. energy: 0.037 local terms energy: -67.902986 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -179.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.117563 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.019 local terms energy: -59.001337 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -169.652184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.652184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.701724 (E_RNA) where: Base-Base interactions energy: -113.168 where: short stacking energy: -58.545 Base-Backbone interact. energy: 0.193 local terms energy: -56.727408 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -162.297644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.297644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.324898 (E_RNA) where: Base-Base interactions energy: -99.710 where: short stacking energy: -50.217 Base-Backbone interact. energy: -0.134 local terms energy: -62.481564 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -136.011361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.011361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.133610 (E_RNA) where: Base-Base interactions energy: -88.501 where: short stacking energy: -35.620 Base-Backbone interact. energy: 0.241 local terms energy: -47.872959 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -150.266028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.266028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.577022 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -44.850 Base-Backbone interact. energy: -0.032 local terms energy: -46.100621 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -220.185115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.185115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.185115 (E_RNA) where: Base-Base interactions energy: -151.140 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.319 local terms energy: -68.725904 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -213.915513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.915513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.915513 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.143 local terms energy: -70.187218 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -191.354805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371814 (E_RNA) where: Base-Base interactions energy: -118.912 where: short stacking energy: -58.748 Base-Backbone interact. energy: -0.003 local terms energy: -72.456976 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -193.421091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423408 (E_RNA) where: Base-Base interactions energy: -124.004 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.008 local terms energy: -69.411135 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -188.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.318842 (E_RNA) where: Base-Base interactions energy: -128.445 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.008 local terms energy: -59.865994 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -14.605 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -155.370610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.370610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.537332 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.077 local terms energy: -53.931489 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -167.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.161253 (E_RNA) where: Base-Base interactions energy: -106.781 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.009 local terms energy: -61.371555 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -168.694555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.970811 (E_RNA) where: Base-Base interactions energy: -111.973 where: short stacking energy: -46.788 Base-Backbone interact. energy: -0.405 local terms energy: -56.592753 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -164.296377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.296377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.320925 (E_RNA) where: Base-Base interactions energy: -100.986 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.031 local terms energy: -63.303270 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -144.620146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.620146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635881 (E_RNA) where: Base-Base interactions energy: -104.194 where: short stacking energy: -37.353 Base-Backbone interact. energy: -0.403 local terms energy: -40.039327 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -217.723468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.723468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004510 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.804 local terms energy: -67.993583 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -195.165448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.165448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.201482 (E_RNA) where: Base-Base interactions energy: -124.647 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.118 local terms energy: -70.436218 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -211.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.115984 (E_RNA) where: Base-Base interactions energy: -140.631 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.894 local terms energy: -69.591370 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -190.246457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.246457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.248032 (E_RNA) where: Base-Base interactions energy: -122.527 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.081 local terms energy: -67.639727 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -190.862832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.862832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862832 (E_RNA) where: Base-Base interactions energy: -124.133 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.053 local terms energy: -66.677049 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -164.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.160050 (E_RNA) where: Base-Base interactions energy: -110.390 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.172 local terms energy: -53.597876 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -149.519571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.519571 (E_RNA) where: Base-Base interactions energy: -99.733 where: short stacking energy: -39.424 Base-Backbone interact. energy: 0.706 local terms energy: -50.492247 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -1.311 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -170.696789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.696789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.707933 (E_RNA) where: Base-Base interactions energy: -119.277 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.085 local terms energy: -51.346141 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -160.292523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.292523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.358051 (E_RNA) where: Base-Base interactions energy: -104.094 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.129 local terms energy: -56.134915 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -140.938500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.938500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.977791 (E_RNA) where: Base-Base interactions energy: -93.270 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.165 local terms energy: -47.543603 where: bonds (distance) C4'-P energy: -6.900 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -215.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.355127 (E_RNA) where: Base-Base interactions energy: -143.936 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.282 local terms energy: -71.137726 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -199.306438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.306438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.442000 (E_RNA) where: Base-Base interactions energy: -130.909 where: short stacking energy: -57.823 Base-Backbone interact. energy: -0.261 local terms energy: -68.272241 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -203.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.444170 (E_RNA) where: Base-Base interactions energy: -135.622 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.405 local terms energy: -67.417132 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -19.007 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: 394 Temperature: 1.050000 Total energy: -182.397725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.397725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.397725 (E_RNA) where: Base-Base interactions energy: -119.220 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.535 local terms energy: -62.643106 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -13.421 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: 394 Temperature: 1.100000 Total energy: -187.899309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.899309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.430284 (E_RNA) where: Base-Base interactions energy: -123.423 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.023 local terms energy: -64.984555 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -183.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.460661 (E_RNA) where: Base-Base interactions energy: -119.821 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.141 local terms energy: -63.498700 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -187.328758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.328758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.331520 (E_RNA) where: Base-Base interactions energy: -128.646 where: short stacking energy: -56.394 Base-Backbone interact. energy: -0.071 local terms energy: -58.614333 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -183.981517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.981517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.998205 (E_RNA) where: Base-Base interactions energy: -112.484 where: short stacking energy: -49.048 Base-Backbone interact. energy: -0.214 local terms energy: -71.300431 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -143.897034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.897034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.942560 (E_RNA) where: Base-Base interactions energy: -95.408 where: short stacking energy: -40.930 Base-Backbone interact. energy: 0.035 local terms energy: -48.569452 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -150.840300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.840300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.923435 (E_RNA) where: Base-Base interactions energy: -100.037 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.138 local terms energy: -50.748218 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -216.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.851781 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -67.832 Base-Backbone interact. energy: -0.217 local terms energy: -71.314079 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -205.413795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.413795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.421578 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.158 local terms energy: -67.582698 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -191.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221934 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.532 local terms energy: -65.138611 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -183.380644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.380644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.750162 (E_RNA) where: Base-Base interactions energy: -119.611 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.645 local terms energy: -63.494945 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -181.980803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.980803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.980803 (E_RNA) where: Base-Base interactions energy: -116.698 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.070 local terms energy: -65.212452 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -181.428877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.428877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.428877 (E_RNA) where: Base-Base interactions energy: -117.731 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.213 local terms energy: -63.484798 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -170.226576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.268359 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.914 local terms energy: -63.890996 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -157.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.506548 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -39.950 Base-Backbone interact. energy: -0.325 local terms energy: -47.561635 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -159.115793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.115793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.134955 (E_RNA) where: Base-Base interactions energy: -108.609 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.148 local terms energy: -50.377757 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -150.849212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.988780 (E_RNA) where: Base-Base interactions energy: -94.475 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.725 local terms energy: -55.788365 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -206.141815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.181014 (E_RNA) where: Base-Base interactions energy: -139.839 where: short stacking energy: -57.709 Base-Backbone interact. energy: -0.804 local terms energy: -65.538080 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -212.166332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.166332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.166332 (E_RNA) where: Base-Base interactions energy: -145.103 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.327 local terms energy: -66.736786 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -199.614878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.614878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.614878 (E_RNA) where: Base-Base interactions energy: -136.501 where: short stacking energy: -53.716 Base-Backbone interact. energy: -0.345 local terms energy: -62.768628 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -13.083 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: 396 Temperature: 1.050000 Total energy: -184.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.757347 (E_RNA) where: Base-Base interactions energy: -128.496 where: short stacking energy: -64.260 Base-Backbone interact. energy: -0.002 local terms energy: -56.258772 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -10.008 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -186.114689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.114689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.114689 (E_RNA) where: Base-Base interactions energy: -130.426 where: short stacking energy: -56.909 Base-Backbone interact. energy: 1.183 local terms energy: -56.872129 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -168.281538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.281538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.281538 (E_RNA) where: Base-Base interactions energy: -109.131 where: short stacking energy: -45.726 Base-Backbone interact. energy: -0.766 local terms energy: -58.383984 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -9.678 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -168.111313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.111313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.111313 (E_RNA) where: Base-Base interactions energy: -111.093 where: short stacking energy: -47.957 Base-Backbone interact. energy: 0.623 local terms energy: -57.640668 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -161.177196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.177196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.177196 (E_RNA) where: Base-Base interactions energy: -105.730 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.017 local terms energy: -55.430042 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -165.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.562734 (E_RNA) where: Base-Base interactions energy: -119.452 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.346 local terms energy: -45.764933 where: bonds (distance) C4'-P energy: -5.660 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -2.227 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -156.687571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.687571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.739627 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -46.940 Base-Backbone interact. energy: -0.069 local terms energy: -49.328324 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -216.260747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.286546 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.250 local terms energy: -69.507054 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -207.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.799329 (E_RNA) where: Base-Base interactions energy: -143.561 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.798 local terms energy: -63.440398 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -191.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.407962 (E_RNA) where: Base-Base interactions energy: -128.724 where: short stacking energy: -49.897 Base-Backbone interact. energy: -0.445 local terms energy: -62.239277 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -199.651353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.651353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.681750 (E_RNA) where: Base-Base interactions energy: -133.236 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.094 local terms energy: -66.351262 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -184.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.252135 (E_RNA) where: Base-Base interactions energy: -119.830 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.086 local terms energy: -64.336318 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -182.565195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.565195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.565195 (E_RNA) where: Base-Base interactions energy: -127.376 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.153 local terms energy: -55.036086 where: bonds (distance) C4'-P energy: -8.801 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -12.268 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -170.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.262398 (E_RNA) where: Base-Base interactions energy: -119.153 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.157 local terms energy: -50.952161 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -159.885255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.885255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.885255 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.351 local terms energy: -47.679306 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -8.130 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: 397 Temperature: 1.300000 Total energy: -152.950936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.950936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.276659 (E_RNA) where: Base-Base interactions energy: -93.364 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.099 local terms energy: -59.814101 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -138.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.811207 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.082 local terms energy: -57.593810 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -217.281457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.281457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.392734 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.226 local terms energy: -69.668683 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -213.753268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.782787 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.230 local terms energy: -69.583507 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -198.841327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.841327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860332 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -58.617 Base-Backbone interact. energy: -0.372 local terms energy: -62.403069 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -183.378682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.378682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.388901 (E_RNA) where: Base-Base interactions energy: -123.628 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.379 local terms energy: -59.381247 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -188.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.660286 (E_RNA) where: Base-Base interactions energy: -132.116 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.048 local terms energy: -56.495966 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -187.496234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.496234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.516416 (E_RNA) where: Base-Base interactions energy: -123.179 where: short stacking energy: -56.937 Base-Backbone interact. energy: -0.071 local terms energy: -64.265967 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -149.706909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.706909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.706909 (E_RNA) where: Base-Base interactions energy: -94.581 where: short stacking energy: -46.656 Base-Backbone interact. energy: 0.191 local terms energy: -55.317050 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -9.569 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -180.562278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.562278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.604250 (E_RNA) where: Base-Base interactions energy: -116.326 where: short stacking energy: -58.302 Base-Backbone interact. energy: -0.168 local terms energy: -64.110533 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -152.841106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.841106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.896026 (E_RNA) where: Base-Base interactions energy: -103.624 where: short stacking energy: -41.513 Base-Backbone interact. energy: -0.200 local terms energy: -49.072363 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -128.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687615 (E_RNA) where: Base-Base interactions energy: -76.870 where: short stacking energy: -34.325 Base-Backbone interact. energy: -0.139 local terms energy: -51.678248 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.183 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -216.244227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.257879 (E_RNA) where: Base-Base interactions energy: -147.073 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.198 local terms energy: -68.987375 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -214.162113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.162113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.162113 (E_RNA) where: Base-Base interactions energy: -142.832 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.540 local terms energy: -70.790360 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -208.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.876303 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.360 local terms energy: -65.737550 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -185.413876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.413876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.544572 (E_RNA) where: Base-Base interactions energy: -121.590 where: short stacking energy: -48.345 Base-Backbone interact. energy: -0.045 local terms energy: -63.910344 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -176.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.586833 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -55.300 Base-Backbone interact. energy: -0.103 local terms energy: -50.932597 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -194.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.051972 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.020 local terms energy: -62.886059 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -12.587 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -148.009599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.009599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.043160 (E_RNA) where: Base-Base interactions energy: -87.412 where: short stacking energy: -44.964 Base-Backbone interact. energy: -0.718 local terms energy: -59.913462 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -165.945127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.945127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.660010 (E_RNA) where: Base-Base interactions energy: -112.254 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.118 local terms energy: -54.288078 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -155.725644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.725644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.725644 (E_RNA) where: Base-Base interactions energy: -97.869 where: short stacking energy: -36.143 Base-Backbone interact. energy: -0.529 local terms energy: -57.328378 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -6.188 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: 399 Temperature: 1.350000 Total energy: -146.153992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.153992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.385175 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.255 local terms energy: -53.798889 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -213.548544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.580431 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -62.159 Base-Backbone interact. energy: -0.203 local terms energy: -69.243709 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -211.615459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.873679 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -50.601 Base-Backbone interact. energy: -1.323 local terms energy: -71.857479 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -206.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.397277 (E_RNA) where: Base-Base interactions energy: -145.276 where: short stacking energy: -62.982 Base-Backbone interact. energy: -0.684 local terms energy: -60.436860 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -194.120883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.120883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.120883 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -60.725 Base-Backbone interact. energy: 1.097 local terms energy: -62.670705 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -189.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638654 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -55.060 Base-Backbone interact. energy: -0.077 local terms energy: -60.088118 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -164.108108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.108108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.114974 (E_RNA) where: Base-Base interactions energy: -111.490 where: short stacking energy: -50.413 Base-Backbone interact. energy: -0.233 local terms energy: -52.392047 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -161.932755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.932755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.958739 (E_RNA) where: Base-Base interactions energy: -103.262 where: short stacking energy: -45.879 Base-Backbone interact. energy: -0.104 local terms energy: -58.592595 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -171.550310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.550310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.584516 (E_RNA) where: Base-Base interactions energy: -112.940 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.096 local terms energy: -58.548529 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -9.505 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -153.212747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.212747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.256142 (E_RNA) where: Base-Base interactions energy: -97.475 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.025 local terms energy: -55.756253 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -157.373610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.373610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.373610 (E_RNA) where: Base-Base interactions energy: -95.832 where: short stacking energy: -37.986 Base-Backbone interact. energy: -0.005 local terms energy: -61.536099 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -12.126 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -211.965143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.965143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.973625 (E_RNA) where: Base-Base interactions energy: -143.617 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.823 local terms energy: -67.533849 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -204.103611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.103611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.103611 (E_RNA) where: Base-Base interactions energy: -133.409 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.387 local terms energy: -70.307411 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -197.611245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.611245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.758466 (E_RNA) where: Base-Base interactions energy: -136.872 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.201 local terms energy: -60.685154 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -201.679686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.679686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.748440 (E_RNA) where: Base-Base interactions energy: -137.280 where: short stacking energy: -55.669 Base-Backbone interact. energy: -0.032 local terms energy: -64.436806 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -183.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.721355 (E_RNA) where: Base-Base interactions energy: -127.676 where: short stacking energy: -51.393 Base-Backbone interact. energy: -1.434 local terms energy: -54.611525 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -166.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.083517 (E_RNA) where: Base-Base interactions energy: -113.617 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.119 local terms energy: -52.347745 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -187.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.877111 (E_RNA) where: Base-Base interactions energy: -126.731 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.517 local terms energy: -60.628937 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -159.091029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.091029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.099625 (E_RNA) where: Base-Base interactions energy: -96.352 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.109 local terms energy: -62.638576 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -169.103222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.103222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.153060 (E_RNA) where: Base-Base interactions energy: -106.816 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.324 local terms energy: -62.013442 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -164.652138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.652138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.652138 (E_RNA) where: Base-Base interactions energy: -102.732 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.002 local terms energy: -61.918346 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -8.542 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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -211.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534293 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.308 local terms energy: -72.659448 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -200.815324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.815324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.815324 (E_RNA) where: Base-Base interactions energy: -137.204 where: short stacking energy: -56.074 Base-Backbone interact. energy: -1.394 local terms energy: -62.216992 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -12.404 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: 402 Temperature: 1.000000 Total energy: -200.110293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.110293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.130402 (E_RNA) where: Base-Base interactions energy: -133.727 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.139 local terms energy: -66.263960 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -196.246981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.246981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.246981 (E_RNA) where: Base-Base interactions energy: -125.271 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.053 local terms energy: -70.922784 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -13.459 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: 402 Temperature: 1.100000 Total energy: -196.858146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890296 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.020 local terms energy: -69.748755 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -163.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368387 (E_RNA) where: Base-Base interactions energy: -107.538 where: short stacking energy: -51.578 Base-Backbone interact. energy: -0.353 local terms energy: -55.477326 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -190.951008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.951008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.990585 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.240 local terms energy: -60.578092 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -167.197555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.207944 (E_RNA) where: Base-Base interactions energy: -107.054 where: short stacking energy: -46.614 Base-Backbone interact. energy: -0.200 local terms energy: -59.953888 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -156.625465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.625465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.806600 (E_RNA) where: Base-Base interactions energy: -99.591 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.155 local terms energy: -57.060631 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -145.200806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.200806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.232385 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.013 local terms energy: -56.703938 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -219.156706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.156706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.165253 (E_RNA) where: Base-Base interactions energy: -149.853 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.164 local terms energy: -69.148572 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -208.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.438228 (E_RNA) where: Base-Base interactions energy: -139.471 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.421 local terms energy: -68.546829 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -15.748 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: 403 Temperature: 1.000000 Total energy: -205.359327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.369906 (E_RNA) where: Base-Base interactions energy: -135.722 where: short stacking energy: -62.670 Base-Backbone interact. energy: -0.457 local terms energy: -69.190318 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -194.558316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.558316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.558316 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.126 local terms energy: -65.516147 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -10.147 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: 403 Temperature: 1.100000 Total energy: -190.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.578750 (E_RNA) where: Base-Base interactions energy: -122.525 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.004 local terms energy: -69.049558 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -170.355021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.355021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.420458 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.000 local terms energy: -61.141765 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -180.867673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.883743 (E_RNA) where: Base-Base interactions energy: -116.953 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.028 local terms energy: -63.902712 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -157.588938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.588938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.588938 (E_RNA) where: Base-Base interactions energy: -103.204 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.381 local terms energy: -54.004100 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -159.551183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.551183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.551183 (E_RNA) where: Base-Base interactions energy: -112.920 where: short stacking energy: -51.312 Base-Backbone interact. energy: 0.680 local terms energy: -47.311017 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -126.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.403787 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.474 local terms energy: -46.292876 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -207.876797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.876797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.876797 (E_RNA) where: Base-Base interactions energy: -144.816 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.135 local terms energy: -62.925347 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -13.256 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: 404 Temperature: 0.950000 Total energy: -204.486752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.486752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.563820 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.512 local terms energy: -68.194077 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -203.649356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.649356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901573 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -61.638 Base-Backbone interact. energy: -0.192 local terms energy: -67.027679 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -194.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.793313 (E_RNA) where: Base-Base interactions energy: -132.645 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.507 local terms energy: -61.640866 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -199.355381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.355381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601589 (E_RNA) where: Base-Base interactions energy: -140.022 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.078 local terms energy: -59.501588 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -180.024207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.024207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.058227 (E_RNA) where: Base-Base interactions energy: -120.708 where: short stacking energy: -50.292 Base-Backbone interact. energy: -0.030 local terms energy: -59.320331 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -6.388 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -165.209244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.209244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.209244 (E_RNA) where: Base-Base interactions energy: -108.620 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.118 local terms energy: -56.471712 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -160.165530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.165530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.218629 (E_RNA) where: Base-Base interactions energy: -104.284 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.357 local terms energy: -55.577481 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -139.963171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.963171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.963171 (E_RNA) where: Base-Base interactions energy: -83.710 where: short stacking energy: -46.151 Base-Backbone interact. energy: -0.409 local terms energy: -55.844524 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -6.891 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: 404 Temperature: 1.350000 Total energy: -149.115535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.115535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.381628 (E_RNA) where: Base-Base interactions energy: -103.058 where: short stacking energy: -44.803 Base-Backbone interact. energy: -0.170 local terms energy: -46.153528 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -2.399 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -209.456112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.846898 (E_RNA) where: Base-Base interactions energy: -138.848 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.209 local terms energy: -70.789757 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -210.962763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.993063 (E_RNA) where: Base-Base interactions energy: -144.820 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.463 local terms energy: -65.709708 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -211.281876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.281876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.353035 (E_RNA) where: Base-Base interactions energy: -150.812 where: short stacking energy: -53.475 Base-Backbone interact. energy: -1.151 local terms energy: -59.389968 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -8.396 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -202.548969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.548969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.907241 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.282 local terms energy: -60.481552 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -186.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.668241 (E_RNA) where: Base-Base interactions energy: -118.652 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.130 local terms energy: -67.885989 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -183.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.364644 (E_RNA) where: Base-Base interactions energy: -118.065 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.642 local terms energy: -64.657787 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -178.905611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.905611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908020 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.109 local terms energy: -59.078625 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -168.811983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.811983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.838806 (E_RNA) where: Base-Base interactions energy: -106.967 where: short stacking energy: -43.719 Base-Backbone interact. energy: -0.367 local terms energy: -61.504921 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -139.861852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.091699 (E_RNA) where: Base-Base interactions energy: -89.537 where: short stacking energy: -40.340 Base-Backbone interact. energy: -0.515 local terms energy: -50.039425 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -153.354862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.354862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.356404 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.079 local terms energy: -52.421802 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -209.218219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.259224 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.743 local terms energy: -63.811451 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -207.406138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.406138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.450657 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -58.109 Base-Backbone interact. energy: -1.051 local terms energy: -66.040154 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -210.243835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.301665 (E_RNA) where: Base-Base interactions energy: -138.964 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.474 local terms energy: -70.863716 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -202.118172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.118172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.263626 (E_RNA) where: Base-Base interactions energy: -133.339 where: short stacking energy: -46.837 Base-Backbone interact. energy: 0.443 local terms energy: -69.367076 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -181.860704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.860704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.059784 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.009 local terms energy: -52.844599 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -173.854635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.854635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.927317 (E_RNA) where: Base-Base interactions energy: -106.829 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.000 local terms energy: -67.098203 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -173.942877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.942877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.164130 (E_RNA) where: Base-Base interactions energy: -111.713 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.498 local terms energy: -61.953261 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -167.904581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.904581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.904581 (E_RNA) where: Base-Base interactions energy: -107.257 where: short stacking energy: -47.055 Base-Backbone interact. energy: -0.507 local terms energy: -60.141134 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -5.725 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -134.040245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040245 (E_RNA) where: Base-Base interactions energy: -86.560 where: short stacking energy: -31.524 Base-Backbone interact. energy: -0.337 local terms energy: -47.143056 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -148.350622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.350622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.376267 (E_RNA) where: Base-Base interactions energy: -95.393 where: short stacking energy: -40.493 Base-Backbone interact. energy: 1.378 local terms energy: -54.361199 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -208.460956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.460956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.620288 (E_RNA) where: Base-Base interactions energy: -133.884 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.059 local terms energy: -74.677495 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -211.692960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.692960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.697462 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.138 local terms energy: -71.617298 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -193.984639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.984639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.984639 (E_RNA) where: Base-Base interactions energy: -126.987 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.008 local terms energy: -66.989471 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -187.958619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.959352 (E_RNA) where: Base-Base interactions energy: -126.474 where: short stacking energy: -51.260 Base-Backbone interact. energy: 0.202 local terms energy: -61.686574 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -202.960903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.960903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.203377 (E_RNA) where: Base-Base interactions energy: -147.043 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.242 local terms energy: -55.918706 where: bonds (distance) C4'-P energy: -8.482 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -171.274006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.274006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.282535 (E_RNA) where: Base-Base interactions energy: -113.680 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.671 local terms energy: -56.931188 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -168.908103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.908103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.968810 (E_RNA) where: Base-Base interactions energy: -106.005 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.066 local terms energy: -62.898032 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -147.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.550128 (E_RNA) where: Base-Base interactions energy: -99.930 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.256 local terms energy: -47.364357 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -147.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.842370 (E_RNA) where: Base-Base interactions energy: -91.254 where: short stacking energy: -39.659 Base-Backbone interact. energy: 1.194 local terms energy: -57.782475 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -153.287121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.287121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.399805 (E_RNA) where: Base-Base interactions energy: -107.732 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.289 local terms energy: -45.378933 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -213.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.747410 (E_RNA) where: Base-Base interactions energy: -153.719 where: short stacking energy: -61.055 Base-Backbone interact. energy: -1.241 local terms energy: -58.787283 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -14.598 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -209.304439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.503684 (E_RNA) where: Base-Base interactions energy: -137.126 where: short stacking energy: -62.094 Base-Backbone interact. energy: -0.021 local terms energy: -72.356682 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -194.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.200902 (E_RNA) where: Base-Base interactions energy: -130.226 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.425 local terms energy: -63.550251 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -198.061778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.061778 (E_RNA) where: Base-Base interactions energy: -132.673 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.215 local terms energy: -65.173989 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -19.359 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: 408 Temperature: 1.100000 Total energy: -197.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.374240 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -55.858 Base-Backbone interact. energy: -1.070 local terms energy: -58.172093 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -1.392 tors. eta vs tors. theta energy: -15.828 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: 408 Temperature: 1.150000 Total energy: -182.496475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.496475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.496475 (E_RNA) where: Base-Base interactions energy: -120.093 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.397 local terms energy: -62.006453 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -158.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.315551 (E_RNA) where: Base-Base interactions energy: -98.357 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.122 local terms energy: -59.836205 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -151.264537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.351563 (E_RNA) where: Base-Base interactions energy: -97.062 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.536 local terms energy: -53.753666 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -159.466361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.466361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.466361 (E_RNA) where: Base-Base interactions energy: -99.217 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.325 local terms energy: -59.924460 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -11.365 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -143.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.695447 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.032 local terms energy: -50.546132 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -10.387 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -213.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.006099 (E_RNA) where: Base-Base interactions energy: -145.109 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.110 local terms energy: -67.787449 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -189.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.162822 (E_RNA) where: Base-Base interactions energy: -125.247 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.123 local terms energy: -63.792610 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -190.470903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.470903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.615784 (E_RNA) where: Base-Base interactions energy: -130.160 where: short stacking energy: -52.006 Base-Backbone interact. energy: -0.103 local terms energy: -60.352726 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -191.554621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.554621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.558573 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.004 local terms energy: -65.512011 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -180.601093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.601093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.601093 (E_RNA) where: Base-Base interactions energy: -118.706 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.380 local terms energy: -61.515528 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -10.617 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: 409 Temperature: 1.150000 Total energy: -170.678727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.678727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.866105 (E_RNA) where: Base-Base interactions energy: -114.075 where: short stacking energy: -53.334 Base-Backbone interact. energy: 0.099 local terms energy: -56.889850 where: bonds (distance) C4'-P energy: -9.095 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -161.010608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.150950 (E_RNA) where: Base-Base interactions energy: -103.253 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.065 local terms energy: -57.832837 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -161.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.787593 (E_RNA) where: Base-Base interactions energy: -102.183 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.005 local terms energy: -59.600155 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -152.690211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.691935 (E_RNA) where: Base-Base interactions energy: -106.145 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.577 local terms energy: -45.969688 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -125.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.587362 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -33.665 Base-Backbone interact. energy: -0.245 local terms energy: -43.545763 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -204.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.003515 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.105 local terms energy: -64.021273 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -211.105163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.105163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.264136 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.084 local terms energy: -63.979236 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -195.255045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.255045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306656 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.014 local terms energy: -71.417350 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -194.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.466379 (E_RNA) where: Base-Base interactions energy: -121.551 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.160 local terms energy: -72.755144 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -193.105235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.105235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.106668 (E_RNA) where: Base-Base interactions energy: -129.466 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.000 local terms energy: -63.640169 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -186.722037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.722037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.088111 (E_RNA) where: Base-Base interactions energy: -129.605 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.759 local terms energy: -56.724138 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -164.651053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.651053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.670811 (E_RNA) where: Base-Base interactions energy: -105.000 where: short stacking energy: -42.001 Base-Backbone interact. energy: 0.446 local terms energy: -60.116694 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -150.662944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.662944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.666166 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.047 local terms energy: -53.378883 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -143.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.094799 (E_RNA) where: Base-Base interactions energy: -93.604 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.722 local terms energy: -48.769355 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -147.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.756833 (E_RNA) where: Base-Base interactions energy: -105.644 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.105 local terms energy: -42.007796 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -9.103 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: 411 Temperature: 0.900000 Total energy: -198.313206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.313206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.393590 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -53.642 Base-Backbone interact. energy: -0.192 local terms energy: -60.661223 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -215.758335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.758335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.804555 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.052 local terms energy: -62.581791 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -192.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.572738 (E_RNA) where: Base-Base interactions energy: -128.356 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.029 local terms energy: -64.187432 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -192.695855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.798432 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -61.158 Base-Backbone interact. energy: -0.177 local terms energy: -68.416847 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -175.733913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.733913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.797967 (E_RNA) where: Base-Base interactions energy: -113.842 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.430 local terms energy: -61.526530 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -195.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.641416 (E_RNA) where: Base-Base interactions energy: -130.964 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.598 local terms energy: -64.079186 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -159.323815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.323815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.323815 (E_RNA) where: Base-Base interactions energy: -103.275 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.326 local terms energy: -55.722950 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -153.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.115707 (E_RNA) where: Base-Base interactions energy: -98.967 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.380 local terms energy: -53.768203 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -145.749320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.749320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.859332 (E_RNA) where: Base-Base interactions energy: -82.102 where: short stacking energy: -28.203 Base-Backbone interact. energy: -0.232 local terms energy: -63.524997 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -155.743458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.743458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.858935 (E_RNA) where: Base-Base interactions energy: -99.981 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.125 local terms energy: -55.752691 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -220.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822575 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.703 local terms energy: -71.218266 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -198.162421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.162421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.162421 (E_RNA) where: Base-Base interactions energy: -125.382 where: short stacking energy: -59.268 Base-Backbone interact. energy: 0.540 local terms energy: -73.321124 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -197.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.960394 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -63.564 Base-Backbone interact. energy: 1.469 local terms energy: -60.817069 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -204.385905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.385905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.698335 (E_RNA) where: Base-Base interactions energy: -142.889 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.005 local terms energy: -61.804641 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -186.088503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.088503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.088503 (E_RNA) where: Base-Base interactions energy: -131.522 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.031 local terms energy: -54.535789 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -9.392 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -12.582 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: 412 Temperature: 1.150000 Total energy: -186.628271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.628271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.628271 (E_RNA) where: Base-Base interactions energy: -122.742 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.002 local terms energy: -63.884107 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -171.504229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.504229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.507614 (E_RNA) where: Base-Base interactions energy: -108.746 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.035 local terms energy: -62.726166 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -163.028785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.028785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.028785 (E_RNA) where: Base-Base interactions energy: -115.553 where: short stacking energy: -46.428 Base-Backbone interact. energy: -0.229 local terms energy: -47.247019 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -168.764373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.764373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826404 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.093 local terms energy: -52.237701 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -144.953608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.953608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.964167 (E_RNA) where: Base-Base interactions energy: -97.491 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.541 local terms energy: -46.932195 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -7.868 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -218.208937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.208937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.212309 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -61.037 Base-Backbone interact. energy: -0.619 local terms energy: -71.774286 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -208.396492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.396492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396492 (E_RNA) where: Base-Base interactions energy: -145.884 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.433 local terms energy: -62.079676 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -205.160567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.160567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.173030 (E_RNA) where: Base-Base interactions energy: -139.580 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.418 local terms energy: -65.174879 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -199.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.784432 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.122 local terms energy: -65.064901 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -176.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.178763 (E_RNA) where: Base-Base interactions energy: -120.400 where: short stacking energy: -46.258 Base-Backbone interact. energy: -0.108 local terms energy: -55.670855 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -185.187371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.187371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.188672 (E_RNA) where: Base-Base interactions energy: -124.883 where: short stacking energy: -57.988 Base-Backbone interact. energy: 0.041 local terms energy: -60.346054 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -9.102 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -163.212382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.212382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.297051 (E_RNA) where: Base-Base interactions energy: -103.594 where: short stacking energy: -52.211 Base-Backbone interact. energy: -0.125 local terms energy: -59.577382 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -154.567596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.567596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.888777 (E_RNA) where: Base-Base interactions energy: -106.505 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.227 local terms energy: -48.156644 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -9.288 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -153.318730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.318730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.318730 (E_RNA) where: Base-Base interactions energy: -99.753 where: short stacking energy: -41.714 Base-Backbone interact. energy: -0.265 local terms energy: -53.301342 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -5.206 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -146.633314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.633314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.963560 (E_RNA) where: Base-Base interactions energy: -99.097 where: short stacking energy: -36.456 Base-Backbone interact. energy: 0.570 local terms energy: -48.436369 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -223.401538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.401538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.401538 (E_RNA) where: Base-Base interactions energy: -148.849 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.956 local terms energy: -73.595975 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -14.254 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: 414 Temperature: 0.950000 Total energy: -218.956060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.956060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.956060 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.608 local terms energy: -70.379113 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -192.949090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.949090 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.281 local terms energy: -54.748834 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -13.666 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: 414 Temperature: 1.050000 Total energy: -205.894242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.894242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940454 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.514 local terms energy: -66.675781 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -184.431123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.431123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.431123 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.005 local terms energy: -65.213189 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -18.793 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -184.402365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.402365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.485737 (E_RNA) where: Base-Base interactions energy: -123.239 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.341 local terms energy: -60.905513 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -160.360460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.360460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.360460 (E_RNA) where: Base-Base interactions energy: -101.321 where: short stacking energy: -41.275 Base-Backbone interact. energy: -0.132 local terms energy: -58.907015 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -9.137 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: 414 Temperature: 1.250000 Total energy: -158.427261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.427261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.691683 (E_RNA) where: Base-Base interactions energy: -101.235 where: short stacking energy: -42.169 Base-Backbone interact. energy: -0.244 local terms energy: -57.212593 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -148.042155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.042155 (E_RNA) where: Base-Base interactions energy: -94.191 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.081 local terms energy: -53.770324 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -5.183 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -133.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.296302 (E_RNA) where: Base-Base interactions energy: -89.328 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.729 local terms energy: -43.238789 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -3.402 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -223.980713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.980713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.009835 (E_RNA) where: Base-Base interactions energy: -156.601 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.650 local terms energy: -66.758741 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -219.375802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.401939 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.792 local terms energy: -71.191606 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -195.251106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.251106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.251106 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.017 local terms energy: -65.684413 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -15.485 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: 415 Temperature: 1.050000 Total energy: -201.817420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.817420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.868536 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -58.485 Base-Backbone interact. energy: -0.008 local terms energy: -69.882779 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -186.058524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.111541 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.532 local terms energy: -59.562916 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -165.202082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.202082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.202082 (E_RNA) where: Base-Base interactions energy: -109.217 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.625 local terms energy: -55.360977 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -8.421 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -11.450 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -169.857480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.857480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156598 (E_RNA) where: Base-Base interactions energy: -114.222 where: short stacking energy: -57.427 Base-Backbone interact. energy: 0.168 local terms energy: -56.102610 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -149.502409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.502409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.087649 (E_RNA) where: Base-Base interactions energy: -100.088 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.166 local terms energy: -49.833600 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -164.855651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.855651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.872198 (E_RNA) where: Base-Base interactions energy: -110.469 where: short stacking energy: -49.568 Base-Backbone interact. energy: -0.964 local terms energy: -53.439492 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -147.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.329427 (E_RNA) where: Base-Base interactions energy: -93.509 where: short stacking energy: -42.169 Base-Backbone interact. energy: -0.120 local terms energy: -53.700384 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -217.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.973611 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.368 local terms energy: -69.489179 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -222.090788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.090788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.090788 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.101 local terms energy: -70.724464 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -200.223726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.223726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.304760 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.579 local terms energy: -63.782817 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -190.105670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.105670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.205916 (E_RNA) where: Base-Base interactions energy: -126.730 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.052 local terms energy: -63.424373 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -169.123410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.123410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.213777 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.484 local terms energy: -51.365886 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -186.845979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.845979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.873028 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.091 local terms energy: -59.927486 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -146.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.825555 (E_RNA) where: Base-Base interactions energy: -99.390 where: short stacking energy: -36.734 Base-Backbone interact. energy: 0.451 local terms energy: -47.886544 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -163.524659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.524659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.661721 (E_RNA) where: Base-Base interactions energy: -112.913 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.070 local terms energy: -50.678858 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -150.515513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544157 (E_RNA) where: Base-Base interactions energy: -96.678 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.072 local terms energy: -53.794634 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -151.370347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.370347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.390976 (E_RNA) where: Base-Base interactions energy: -91.557 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.585 local terms energy: -59.248826 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -220.441341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.441341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.475076 (E_RNA) where: Base-Base interactions energy: -155.783 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.202 local terms energy: -64.490756 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -219.542506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.542506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619927 (E_RNA) where: Base-Base interactions energy: -149.053 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.528 local terms energy: -70.038526 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -216.932206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.932206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.013460 (E_RNA) where: Base-Base interactions energy: -151.010 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.202 local terms energy: -65.801068 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -192.987803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.987803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012400 (E_RNA) where: Base-Base interactions energy: -128.381 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.225 local terms energy: -64.406059 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -192.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.014447 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -50.603 Base-Backbone interact. energy: -0.643 local terms energy: -65.020126 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -151.878393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164115 (E_RNA) where: Base-Base interactions energy: -102.582 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.149 local terms energy: -49.433224 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -182.607899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.607899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.607899 (E_RNA) where: Base-Base interactions energy: -127.047 where: short stacking energy: -54.389 Base-Backbone interact. energy: 0.287 local terms energy: -55.848075 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -12.385 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: 417 Temperature: 1.250000 Total energy: -134.419497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.419497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.428798 (E_RNA) where: Base-Base interactions energy: -76.460 where: short stacking energy: -32.035 Base-Backbone interact. energy: 0.150 local terms energy: -58.118850 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -152.662439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.662439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.703064 (E_RNA) where: Base-Base interactions energy: -94.246 where: short stacking energy: -48.337 Base-Backbone interact. energy: -0.072 local terms energy: -58.384674 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -119.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.319680 (E_RNA) where: Base-Base interactions energy: -76.496 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.847 local terms energy: -41.976551 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -4.748 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -221.271778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284874 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.076 local terms energy: -63.473713 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -230.432303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.504736 (E_RNA) where: Base-Base interactions energy: -156.242 where: short stacking energy: -59.773 Base-Backbone interact. energy: -0.922 local terms energy: -73.340134 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -197.536513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.536513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.549635 (E_RNA) where: Base-Base interactions energy: -131.875 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.004 local terms energy: -65.670880 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -199.710927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.710927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.727879 (E_RNA) where: Base-Base interactions energy: -140.519 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.366 local terms energy: -58.842778 where: bonds (distance) C4'-P energy: -5.745 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -189.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.032908 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.610 local terms energy: -55.758783 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -171.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.554426 (E_RNA) where: Base-Base interactions energy: -110.492 where: short stacking energy: -44.407 Base-Backbone interact. energy: -0.459 local terms energy: -60.602771 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -160.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.778378 (E_RNA) where: Base-Base interactions energy: -102.477 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.098 local terms energy: -58.202874 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -165.686538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.686538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.705079 (E_RNA) where: Base-Base interactions energy: -106.253 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.226 local terms energy: -59.225128 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -143.381691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.381691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.454827 (E_RNA) where: Base-Base interactions energy: -96.072 where: short stacking energy: -35.142 Base-Backbone interact. energy: -0.410 local terms energy: -46.972802 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -153.697293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.697293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.733073 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.263 local terms energy: -43.277245 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -220.968004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968004 (E_RNA) where: Base-Base interactions energy: -150.141 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.180 local terms energy: -70.646744 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -214.831778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.831778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867383 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.125 local terms energy: -62.689208 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -212.159094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.293678 (E_RNA) where: Base-Base interactions energy: -147.031 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.363 local terms energy: -64.900097 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -185.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.210495 (E_RNA) where: Base-Base interactions energy: -122.142 where: short stacking energy: -46.541 Base-Backbone interact. energy: -0.854 local terms energy: -62.213753 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -11.018 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -189.485677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.485677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.607454 (E_RNA) where: Base-Base interactions energy: -118.025 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.004 local terms energy: -71.578701 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -132.136487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.136487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.143860 (E_RNA) where: Base-Base interactions energy: -85.345 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.276 local terms energy: -46.522827 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -170.745219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.745219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.916819 (E_RNA) where: Base-Base interactions energy: -104.616 where: short stacking energy: -48.890 Base-Backbone interact. energy: -0.105 local terms energy: -66.195877 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -144.650353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.650353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.702904 (E_RNA) where: Base-Base interactions energy: -89.997 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.089 local terms energy: -54.616375 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -132.292604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.292604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.318149 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.217 local terms energy: -56.622379 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -148.032483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.032483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.068613 (E_RNA) where: Base-Base interactions energy: -98.980 where: short stacking energy: -36.947 Base-Backbone interact. energy: -0.199 local terms energy: -48.889427 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -218.893538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.893538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.028512 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.108 local terms energy: -69.615718 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -219.030918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283129 (E_RNA) where: Base-Base interactions energy: -157.736 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.314 local terms energy: -61.233002 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -214.394185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.394185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405031 (E_RNA) where: Base-Base interactions energy: -147.265 where: short stacking energy: -56.123 Base-Backbone interact. energy: -1.968 local terms energy: -65.172677 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -185.644072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.644072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.644072 (E_RNA) where: Base-Base interactions energy: -132.243 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.001 local terms energy: -53.400862 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -191.967657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.044425 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.011 local terms energy: -63.849239 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -171.139593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.139593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502620 (E_RNA) where: Base-Base interactions energy: -111.346 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.394 local terms energy: -59.762300 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -184.599346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.824931 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -58.467 Base-Backbone interact. energy: 0.030 local terms energy: -56.418140 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -126.094117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.094117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.123358 (E_RNA) where: Base-Base interactions energy: -76.971 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.371 local terms energy: -48.781174 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -163.498825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.498825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.638424 (E_RNA) where: Base-Base interactions energy: -107.032 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.630 local terms energy: -55.976274 where: bonds (distance) C4'-P energy: -7.955 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -127.247621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.247621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.362468 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.418 local terms energy: -53.998868 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -217.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.793563 (E_RNA) where: Base-Base interactions energy: -150.445 where: short stacking energy: -58.650 Base-Backbone interact. energy: -1.238 local terms energy: -66.110309 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -218.781315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.799788 (E_RNA) where: Base-Base interactions energy: -146.326 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.761 local terms energy: -71.712404 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -209.693533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.693533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.735168 (E_RNA) where: Base-Base interactions energy: -134.796 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.002 local terms energy: -74.937649 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -203.959773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.959773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.959773 (E_RNA) where: Base-Base interactions energy: -131.892 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.201 local terms energy: -71.867280 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -14.912 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -164.422522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.422522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.425011 (E_RNA) where: Base-Base interactions energy: -97.290 where: short stacking energy: -33.636 Base-Backbone interact. energy: -1.013 local terms energy: -66.122209 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -179.337244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.337244 (E_RNA) where: Base-Base interactions energy: -129.838 where: short stacking energy: -50.259 Base-Backbone interact. energy: -0.191 local terms energy: -49.307888 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -181.783375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.783375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.783375 (E_RNA) where: Base-Base interactions energy: -115.605 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.024 local terms energy: -66.154292 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -13.443 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -162.772592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.772592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.772592 (E_RNA) where: Base-Base interactions energy: -110.740 where: short stacking energy: -56.983 Base-Backbone interact. energy: 2.016 local terms energy: -54.049033 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -13.878 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: 421 Temperature: 1.300000 Total energy: -159.549449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.549449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.036344 (E_RNA) where: Base-Base interactions energy: -107.067 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.015 local terms energy: -52.954276 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -9.246 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -130.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910502 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -39.507 Base-Backbone interact. energy: -0.592 local terms energy: -52.484103 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -209.073883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.073883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.293706 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.001 local terms energy: -71.240217 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -219.390707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.390707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.390707 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.561 local terms energy: -66.811777 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -206.291910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.291910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.991337 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.111 local terms energy: -69.037112 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -196.909269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.909269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.909269 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -51.048 Base-Backbone interact. energy: -1.492 local terms energy: -61.107040 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -16.312 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: 422 Temperature: 1.100000 Total energy: -190.269105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.269105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.273544 (E_RNA) where: Base-Base interactions energy: -128.385 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.002 local terms energy: -61.886642 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -167.979878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.979878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.979878 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.093 local terms energy: -55.100363 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -10.091 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -157.760152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.760152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.848855 (E_RNA) where: Base-Base interactions energy: -100.721 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.908 local terms energy: -56.219612 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -156.134729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.134729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341418 (E_RNA) where: Base-Base interactions energy: -98.985 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.206 local terms energy: -57.150002 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -8.215 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -168.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.922368 (E_RNA) where: Base-Base interactions energy: -103.025 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.024 local terms energy: -65.873623 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -12.730 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -143.108650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.108650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.108650 (E_RNA) where: Base-Base interactions energy: -86.326 where: short stacking energy: -36.875 Base-Backbone interact. energy: -0.103 local terms energy: -56.679507 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -216.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.555004 (E_RNA) where: Base-Base interactions energy: -143.804 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.091 local terms energy: -72.659981 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -206.688897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.688897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.735588 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.127 local terms energy: -68.485904 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -194.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.144069 (E_RNA) where: Base-Base interactions energy: -133.518 where: short stacking energy: -43.145 Base-Backbone interact. energy: -0.486 local terms energy: -61.139575 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -188.411257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.411257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.411257 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.020 local terms energy: -61.153111 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -14.935 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: 423 Temperature: 1.100000 Total energy: -189.801135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108228 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -49.240 Base-Backbone interact. energy: -0.149 local terms energy: -62.437702 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -177.223268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.223268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.236513 (E_RNA) where: Base-Base interactions energy: -123.948 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.046 local terms energy: -53.242941 where: bonds (distance) C4'-P energy: -7.496 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -165.481256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.481256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.481256 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -43.633 Base-Backbone interact. energy: -0.618 local terms energy: -61.875466 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -13.926 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: 423 Temperature: 1.250000 Total energy: -175.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.096524 (E_RNA) where: Base-Base interactions energy: -119.619 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.003 local terms energy: -55.474696 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -130.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.497525 (E_RNA) where: Base-Base interactions energy: -76.070 where: short stacking energy: -30.348 Base-Backbone interact. energy: 1.030 local terms energy: -55.457825 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -150.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.110212 (E_RNA) where: Base-Base interactions energy: -90.754 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.080 local terms energy: -59.275751 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -216.050988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.050988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060447 (E_RNA) where: Base-Base interactions energy: -152.375 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.001 local terms energy: -63.684816 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -211.473186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.590452 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.334 local terms energy: -71.287888 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -203.809022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.809022 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.082 local terms energy: -70.211448 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -199.536714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.657828 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.052 local terms energy: -62.707947 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -182.614905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.614905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.659323 (E_RNA) where: Base-Base interactions energy: -121.085 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.028 local terms energy: -61.547251 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -185.059871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.059871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.333313 (E_RNA) where: Base-Base interactions energy: -130.371 where: short stacking energy: -54.202 Base-Backbone interact. energy: -0.222 local terms energy: -54.739598 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -179.526166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.526166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.526166 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -44.617 Base-Backbone interact. energy: 0.030 local terms energy: -58.793482 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -11.538 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: 424 Temperature: 1.250000 Total energy: -161.788261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.788261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.822698 (E_RNA) where: Base-Base interactions energy: -99.411 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.330 local terms energy: -62.081949 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -132.561186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.561186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.647895 (E_RNA) where: Base-Base interactions energy: -82.663 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.374 local terms energy: -49.611566 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -138.046851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.046851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.101734 (E_RNA) where: Base-Base interactions energy: -85.987 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.240 local terms energy: -51.874356 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -213.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026878 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.009 local terms energy: -66.744961 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -207.347841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.573278 (E_RNA) where: Base-Base interactions energy: -139.748 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.205 local terms energy: -67.619700 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -203.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.634899 (E_RNA) where: Base-Base interactions energy: -141.961 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.103 local terms energy: -61.570851 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -213.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.053069 (E_RNA) where: Base-Base interactions energy: -150.330 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.123 local terms energy: -62.599920 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -197.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.223403 (E_RNA) where: Base-Base interactions energy: -134.486 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.033 local terms energy: -62.703671 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -181.129628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.129628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.866760 (E_RNA) where: Base-Base interactions energy: -125.092 where: short stacking energy: -52.915 Base-Backbone interact. energy: 0.004 local terms energy: -56.779055 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -165.592759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.592759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.592759 (E_RNA) where: Base-Base interactions energy: -110.951 where: short stacking energy: -51.155 Base-Backbone interact. energy: -0.048 local terms energy: -54.593356 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -129.388900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.388900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.434527 (E_RNA) where: Base-Base interactions energy: -74.687 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.608 local terms energy: -54.139627 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -136.875535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.930160 (E_RNA) where: Base-Base interactions energy: -85.605 where: short stacking energy: -32.724 Base-Backbone interact. energy: -1.171 local terms energy: -50.153397 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -154.026550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.026550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.119265 (E_RNA) where: Base-Base interactions energy: -100.656 where: short stacking energy: -37.374 Base-Backbone interact. energy: 1.250 local terms energy: -54.713665 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -5.363 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -212.958094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.958094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.996929 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.001 local terms energy: -72.187545 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -205.352121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.352121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.609938 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.484 local terms energy: -64.317988 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -205.700110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.700110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854419 (E_RNA) where: Base-Base interactions energy: -139.291 where: short stacking energy: -61.213 Base-Backbone interact. energy: -0.130 local terms energy: -66.433719 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -190.718566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.718566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.747384 (E_RNA) where: Base-Base interactions energy: -132.034 where: short stacking energy: -54.109 Base-Backbone interact. energy: -0.194 local terms energy: -58.519017 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -192.664333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.664333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.664333 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.019 local terms energy: -62.904985 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -187.404265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.409192 (E_RNA) where: Base-Base interactions energy: -122.467 where: short stacking energy: -61.176 Base-Backbone interact. energy: 0.330 local terms energy: -65.272358 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -149.557951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.557951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.557951 (E_RNA) where: Base-Base interactions energy: -96.933 where: short stacking energy: -44.273 Base-Backbone interact. energy: -0.108 local terms energy: -52.516592 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -8.388 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -143.431713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.431713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.451294 (E_RNA) where: Base-Base interactions energy: -92.310 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.158 local terms energy: -50.983372 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -135.023744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.023744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.023744 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -30.790 Base-Backbone interact. energy: -0.199 local terms energy: -54.949594 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -132.792221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.792221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.829372 (E_RNA) where: Base-Base interactions energy: -89.770 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.215 local terms energy: -42.844730 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -220.976761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.976761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.063982 (E_RNA) where: Base-Base interactions energy: -148.303 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.007 local terms energy: -72.753769 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -210.290589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.290589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.337862 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -55.097 Base-Backbone interact. energy: -0.176 local terms energy: -69.150537 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -214.902331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.130195 (E_RNA) where: Base-Base interactions energy: -148.105 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.020 local terms energy: -67.005384 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -192.404320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.687135 (E_RNA) where: Base-Base interactions energy: -127.111 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.580 local terms energy: -64.996133 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -183.531809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.531809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556130 (E_RNA) where: Base-Base interactions energy: -129.610 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.060 local terms energy: -53.886732 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -8.502 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -179.660871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.660871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.663074 (E_RNA) where: Base-Base interactions energy: -126.691 where: short stacking energy: -48.123 Base-Backbone interact. energy: -0.204 local terms energy: -52.767761 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -168.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.172582 (E_RNA) where: Base-Base interactions energy: -104.290 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.138 local terms energy: -63.744429 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -152.647690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.647690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.941344 (E_RNA) where: Base-Base interactions energy: -101.955 where: short stacking energy: -37.121 Base-Backbone interact. energy: 0.038 local terms energy: -51.024439 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -130.959333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995720 (E_RNA) where: Base-Base interactions energy: -92.564 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.038 local terms energy: -38.393079 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -4.896 flat angles C4'-P-C4' energy: -4.805 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -144.545146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.545146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.719621 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -32.854 Base-Backbone interact. energy: -0.179 local terms energy: -52.668422 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -215.864062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.864062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.991038 (E_RNA) where: Base-Base interactions energy: -143.934 where: short stacking energy: -56.374 Base-Backbone interact. energy: -1.315 local terms energy: -70.741928 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -209.177481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178424 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -58.171 Base-Backbone interact. energy: 0.611 local terms energy: -62.233463 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -219.805039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.826657 (E_RNA) where: Base-Base interactions energy: -153.451 where: short stacking energy: -62.620 Base-Backbone interact. energy: -1.266 local terms energy: -65.109639 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -180.574781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.574781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577886 (E_RNA) where: Base-Base interactions energy: -118.311 where: short stacking energy: -47.299 Base-Backbone interact. energy: -0.202 local terms energy: -62.064649 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -172.364318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.364318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.545713 (E_RNA) where: Base-Base interactions energy: -108.071 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.052 local terms energy: -64.422879 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -175.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433221 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.161 local terms energy: -59.074262 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -169.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.301305 (E_RNA) where: Base-Base interactions energy: -117.308 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.136 local terms energy: -52.857566 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -158.035826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.035826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.064809 (E_RNA) where: Base-Base interactions energy: -97.311 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.391 local terms energy: -60.363307 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -132.476235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.476235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.489344 (E_RNA) where: Base-Base interactions energy: -83.359 where: short stacking energy: -38.935 Base-Backbone interact. energy: 0.045 local terms energy: -49.175970 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -149.779348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.779348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.805970 (E_RNA) where: Base-Base interactions energy: -98.387 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.019 local terms energy: -51.400259 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -5.909 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -211.185629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.185629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.294556 (E_RNA) where: Base-Base interactions energy: -140.655 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.094 local terms energy: -70.545469 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -221.379697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.379697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.460581 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -64.866 Base-Backbone interact. energy: -1.254 local terms energy: -67.030022 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -208.463875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.463875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.581632 (E_RNA) where: Base-Base interactions energy: -140.918 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.024 local terms energy: -67.639655 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -187.332038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.332038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.332038 (E_RNA) where: Base-Base interactions energy: -118.342 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.021 local terms energy: -68.969064 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -13.925 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: 429 Temperature: 1.100000 Total energy: -170.651771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.651771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.684534 (E_RNA) where: Base-Base interactions energy: -116.645 where: short stacking energy: -45.513 Base-Backbone interact. energy: 0.750 local terms energy: -54.789626 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -187.764766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.764766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.764766 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.093 local terms energy: -61.771724 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -180.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.849606 (E_RNA) where: Base-Base interactions energy: -120.466 where: short stacking energy: -48.856 Base-Backbone interact. energy: -0.436 local terms energy: -59.948096 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -133.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.621520 (E_RNA) where: Base-Base interactions energy: -88.667 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.070 local terms energy: -44.884250 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -5.283 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -142.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656840 (E_RNA) where: Base-Base interactions energy: -95.785 where: short stacking energy: -42.080 Base-Backbone interact. energy: -0.379 local terms energy: -46.492270 where: bonds (distance) C4'-P energy: -6.257 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -149.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.908778 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -36.388 Base-Backbone interact. energy: 0.395 local terms energy: -52.208338 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -208.306303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.306303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.321249 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.458 local terms energy: -68.268274 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -213.854448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938492 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -63.568 Base-Backbone interact. energy: -0.648 local terms energy: -67.942860 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -185.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.606169 (E_RNA) where: Base-Base interactions energy: -126.434 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.235 local terms energy: -58.937234 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -196.941722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.941722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954334 (E_RNA) where: Base-Base interactions energy: -141.723 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.426 local terms energy: -54.805309 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -166.777962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.777962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.777962 (E_RNA) where: Base-Base interactions energy: -115.243 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.082 local terms energy: -51.452267 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -180.848454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.848454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.848454 (E_RNA) where: Base-Base interactions energy: -116.726 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.097 local terms energy: -64.025490 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -178.472020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.655651 (E_RNA) where: Base-Base interactions energy: -128.350 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.081 local terms energy: -50.224942 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -5.772 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -129.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.086473 (E_RNA) where: Base-Base interactions energy: -81.302 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.298 local terms energy: -48.485851 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -149.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.119647 (E_RNA) where: Base-Base interactions energy: -102.209 where: short stacking energy: -42.051 Base-Backbone interact. energy: -0.614 local terms energy: -46.296640 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -132.747297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.747297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.984849 (E_RNA) where: Base-Base interactions energy: -88.628 where: short stacking energy: -36.638 Base-Backbone interact. energy: -0.072 local terms energy: -44.285132 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -204.192718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.192718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327527 (E_RNA) where: Base-Base interactions energy: -137.500 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.176 local terms energy: -66.651741 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -212.771697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.771697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.771697 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -57.429 Base-Backbone interact. energy: -0.725 local terms energy: -70.059531 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -17.384 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -189.499328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.499328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.518663 (E_RNA) where: Base-Base interactions energy: -122.484 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.261 local terms energy: -66.774075 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -204.656727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.743634 (E_RNA) where: Base-Base interactions energy: -145.675 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.140 local terms energy: -58.928387 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -177.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.125706 (E_RNA) where: Base-Base interactions energy: -113.023 where: short stacking energy: -53.166 Base-Backbone interact. energy: -0.069 local terms energy: -65.033428 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -186.603046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.603046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.603046 (E_RNA) where: Base-Base interactions energy: -122.590 where: short stacking energy: -55.298 Base-Backbone interact. energy: -0.083 local terms energy: -63.929839 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -10.798 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -168.951032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.951032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.029404 (E_RNA) where: Base-Base interactions energy: -104.890 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.236 local terms energy: -63.903176 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -136.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.460465 (E_RNA) where: Base-Base interactions energy: -87.685 where: short stacking energy: -37.149 Base-Backbone interact. energy: 2.425 local terms energy: -51.200007 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -10.738 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: 431 Temperature: 1.300000 Total energy: -136.261916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.261916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.486717 (E_RNA) where: Base-Base interactions energy: -81.018 where: short stacking energy: -41.529 Base-Backbone interact. energy: -0.236 local terms energy: -55.233372 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -155.750666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.750666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.755862 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.186 local terms energy: -52.027565 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -217.208100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.208100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457968 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -66.869 Base-Backbone interact. energy: 0.657 local terms energy: -74.176152 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -197.756986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.756986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.909847 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -55.386 Base-Backbone interact. energy: -0.068 local terms energy: -66.652010 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -211.548587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.548587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555992 (E_RNA) where: Base-Base interactions energy: -154.377 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.117 local terms energy: -57.061673 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -183.919824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.919824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.934587 (E_RNA) where: Base-Base interactions energy: -124.744 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.164 local terms energy: -59.026733 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -182.956772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.956772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.130308 (E_RNA) where: Base-Base interactions energy: -122.877 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.030 local terms energy: -60.223416 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -8.620 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -184.825034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.825034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.969915 (E_RNA) where: Base-Base interactions energy: -116.963 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.327 local terms energy: -67.679691 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -184.068782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.068782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.155564 (E_RNA) where: Base-Base interactions energy: -119.073 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.155 local terms energy: -64.927142 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -157.540672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.540672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.579137 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.065 local terms energy: -59.885255 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -143.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117239 (E_RNA) where: Base-Base interactions energy: -92.173 where: short stacking energy: -41.219 Base-Backbone interact. energy: -0.088 local terms energy: -50.856597 where: bonds (distance) C4'-P energy: -7.839 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -140.257013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.257013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.469317 (E_RNA) where: Base-Base interactions energy: -91.572 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.029 local terms energy: -48.868333 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -214.139632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.139632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264718 (E_RNA) where: Base-Base interactions energy: -136.462 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.029 local terms energy: -77.773464 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -193.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469410 (E_RNA) where: Base-Base interactions energy: -121.800 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.135 local terms energy: -71.534295 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -209.726856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726856 (E_RNA) where: Base-Base interactions energy: -145.022 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.134 local terms energy: -64.570579 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -193.861589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.861589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.319902 (E_RNA) where: Base-Base interactions energy: -134.771 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.020 local terms energy: -59.528270 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -189.369596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.395488 (E_RNA) where: Base-Base interactions energy: -122.443 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.156 local terms energy: -66.796085 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -176.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.858903 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -54.132 Base-Backbone interact. energy: -0.010 local terms energy: -56.986840 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -160.421805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.421805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.421805 (E_RNA) where: Base-Base interactions energy: -104.018 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.100 local terms energy: -56.304022 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -6.514 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -153.992756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.992756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.020655 (E_RNA) where: Base-Base interactions energy: -97.355 where: short stacking energy: -39.940 Base-Backbone interact. energy: -0.114 local terms energy: -56.551753 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -161.452571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.618380 (E_RNA) where: Base-Base interactions energy: -103.882 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.156 local terms energy: -57.580196 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -135.189593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.238329 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.010 local terms energy: -55.898449 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -206.095341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.095341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.259428 (E_RNA) where: Base-Base interactions energy: -133.023 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.001 local terms energy: -73.234737 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -202.520705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.520705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580422 (E_RNA) where: Base-Base interactions energy: -138.563 where: short stacking energy: -57.996 Base-Backbone interact. energy: -0.021 local terms energy: -63.996372 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -202.975968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.975968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.997583 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.140 local terms energy: -63.490431 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -195.071724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.071724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.071724 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.356 local terms energy: -61.142390 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -14.021 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -184.678390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.152382 (E_RNA) where: Base-Base interactions energy: -121.473 where: short stacking energy: -54.659 Base-Backbone interact. energy: -0.088 local terms energy: -63.591315 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -177.665531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.665531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.714420 (E_RNA) where: Base-Base interactions energy: -115.114 where: short stacking energy: -60.154 Base-Backbone interact. energy: -0.034 local terms energy: -62.566451 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -156.840208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.840208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.023878 (E_RNA) where: Base-Base interactions energy: -99.833 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.326 local terms energy: -56.865742 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -167.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.541422 (E_RNA) where: Base-Base interactions energy: -106.449 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.002 local terms energy: -61.090833 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -140.073597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.073597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.107767 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -32.351 Base-Backbone interact. energy: 0.637 local terms energy: -55.989692 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -9.185 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -132.380851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.380851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.522040 (E_RNA) where: Base-Base interactions energy: -87.129 where: short stacking energy: -28.144 Base-Backbone interact. energy: -1.109 local terms energy: -44.284060 where: bonds (distance) C4'-P energy: -4.437 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -201.627502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.627502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.627502 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.046 local terms energy: -67.226262 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -17.219 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: 435 Temperature: 0.950000 Total energy: -202.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.619633 (E_RNA) where: Base-Base interactions energy: -132.751 where: short stacking energy: -56.562 Base-Backbone interact. energy: -0.785 local terms energy: -69.083387 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -206.443808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.443808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.551048 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.155 local terms energy: -66.987853 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -194.626104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.626104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.719452 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.137 local terms energy: -69.460184 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -208.868260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.868260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200014 (E_RNA) where: Base-Base interactions energy: -147.322 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.096 local terms energy: -61.782416 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -185.077373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.077373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.393035 (E_RNA) where: Base-Base interactions energy: -122.402 where: short stacking energy: -55.094 Base-Backbone interact. energy: -0.099 local terms energy: -62.892489 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -171.210306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.210306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.211660 (E_RNA) where: Base-Base interactions energy: -120.580 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.296 local terms energy: -50.335394 where: bonds (distance) C4'-P energy: -6.058 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -141.479476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.488255 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.588 local terms energy: -42.045966 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -174.974067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.974067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.242934 (E_RNA) where: Base-Base interactions energy: -115.800 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.023 local terms energy: -59.419696 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -133.933156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.933156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.039318 (E_RNA) where: Base-Base interactions energy: -81.184 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.263 local terms energy: -52.592669 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -220.595712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.595712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.595712 (E_RNA) where: Base-Base interactions energy: -148.613 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.029 local terms energy: -71.953841 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -18.505 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: 436 Temperature: 0.950000 Total energy: -210.813606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.813606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.041631 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.081 local terms energy: -72.433973 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -192.557460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.557460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.557460 (E_RNA) where: Base-Base interactions energy: -131.169 where: short stacking energy: -55.897 Base-Backbone interact. energy: -0.092 local terms energy: -61.296419 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -12.871 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: 436 Temperature: 1.050000 Total energy: -196.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.749950 (E_RNA) where: Base-Base interactions energy: -130.168 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.083 local terms energy: -66.498385 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -196.616874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.616874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.241489 (E_RNA) where: Base-Base interactions energy: -133.135 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.250 local terms energy: -63.855974 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -199.263997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.263997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.324819 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.342 local terms energy: -53.092790 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -9.602 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -142.557460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560740 (E_RNA) where: Base-Base interactions energy: -88.810 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.410 local terms energy: -53.341436 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -148.327600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.327600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.435282 (E_RNA) where: Base-Base interactions energy: -103.526 where: short stacking energy: -42.052 Base-Backbone interact. energy: 0.164 local terms energy: -45.073262 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -168.557073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.557073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.557464 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.561 local terms energy: -53.488827 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -11.452 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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -162.177467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.177467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.350882 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -33.698 Base-Backbone interact. energy: -0.416 local terms energy: -49.708411 where: bonds (distance) C4'-P energy: -7.810 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -201.080364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.080364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.087305 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -64.777 Base-Backbone interact. energy: -0.001 local terms energy: -71.684479 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -205.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.135411 (E_RNA) where: Base-Base interactions energy: -138.099 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.048 local terms energy: -66.988641 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -178.104762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.104762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.248091 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -50.955 Base-Backbone interact. energy: -0.790 local terms energy: -65.304902 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -188.814530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.029599 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -47.565 Base-Backbone interact. energy: -0.178 local terms energy: -66.389803 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -189.028756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.028756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.028756 (E_RNA) where: Base-Base interactions energy: -133.295 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.174 local terms energy: -55.560331 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -185.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.780908 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -55.743 Base-Backbone interact. energy: 0.388 local terms energy: -61.669087 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -142.648499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.648499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.648499 (E_RNA) where: Base-Base interactions energy: -85.256 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.391 local terms energy: -57.001042 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: -12.208 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -170.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.387425 (E_RNA) where: Base-Base interactions energy: -120.998 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.139 local terms energy: -49.249971 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -164.418876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.418876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.418876 (E_RNA) where: Base-Base interactions energy: -97.715 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.038 local terms energy: -66.665566 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -16.752 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -147.660416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.660416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.859093 (E_RNA) where: Base-Base interactions energy: -106.487 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.288 local terms energy: -41.083960 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -212.238112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.238112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.238112 (E_RNA) where: Base-Base interactions energy: -140.046 where: short stacking energy: -63.200 Base-Backbone interact. energy: -0.028 local terms energy: -72.163433 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -209.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.656552 (E_RNA) where: Base-Base interactions energy: -138.202 where: short stacking energy: -66.025 Base-Backbone interact. energy: 0.381 local terms energy: -71.835822 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -203.421937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.421937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.432363 (E_RNA) where: Base-Base interactions energy: -140.193 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.134 local terms energy: -63.104839 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -176.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.306382 (E_RNA) where: Base-Base interactions energy: -109.355 where: short stacking energy: -48.184 Base-Backbone interact. energy: -1.270 local terms energy: -65.681376 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -187.782183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.782183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087020 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -56.914 Base-Backbone interact. energy: -0.154 local terms energy: -68.355576 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -187.414632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.414632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.414632 (E_RNA) where: Base-Base interactions energy: -120.829 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.357 local terms energy: -66.228755 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -15.581 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -167.211485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.211485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.441610 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -48.795 Base-Backbone interact. energy: 0.116 local terms energy: -51.986715 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -133.069080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.069080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.074384 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -34.785 Base-Backbone interact. energy: 1.238 local terms energy: -53.171862 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -138.747826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.857260 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -33.385 Base-Backbone interact. energy: -0.197 local terms energy: -41.998793 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -4.914 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -125.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.804234 (E_RNA) where: Base-Base interactions energy: -84.808 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.440 local terms energy: -40.555961 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -1.690 tors. eta vs tors. theta energy: -3.542 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -213.753322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.753322 (E_RNA) where: Base-Base interactions energy: -146.231 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.138 local terms energy: -67.384350 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -208.295192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.295192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.295192 (E_RNA) where: Base-Base interactions energy: -138.211 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.177 local terms energy: -69.906783 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -203.313363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.313363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.320823 (E_RNA) where: Base-Base interactions energy: -134.742 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.001 local terms energy: -68.577552 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -197.291784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.291784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.313582 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.028 local terms energy: -63.311681 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -179.389205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.389205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.428346 (E_RNA) where: Base-Base interactions energy: -114.487 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.157 local terms energy: -64.784200 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -179.442701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.442701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.675710 (E_RNA) where: Base-Base interactions energy: -120.118 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.045 local terms energy: -59.512323 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -162.697564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.697564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.850269 (E_RNA) where: Base-Base interactions energy: -100.720 where: short stacking energy: -42.985 Base-Backbone interact. energy: -0.017 local terms energy: -62.113313 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -153.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.991968 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.085 local terms energy: -50.841002 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -9.656 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -157.120929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.120929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.218753 (E_RNA) where: Base-Base interactions energy: -100.064 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.086 local terms energy: -57.069055 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -134.376789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.376789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.248591 (E_RNA) where: Base-Base interactions energy: -89.114 where: short stacking energy: -37.567 Base-Backbone interact. energy: -0.275 local terms energy: -45.859808 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -211.381843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.381843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.519272 (E_RNA) where: Base-Base interactions energy: -138.362 where: short stacking energy: -52.686 Base-Backbone interact. energy: -0.174 local terms energy: -72.983325 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -206.452625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.452625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.454449 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -56.740 Base-Backbone interact. energy: -0.062 local terms energy: -70.596703 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -202.164745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.164745 (E_RNA) where: Base-Base interactions energy: -138.398 where: short stacking energy: -58.718 Base-Backbone interact. energy: 0.961 local terms energy: -64.727414 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -15.561 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: 440 Temperature: 1.050000 Total energy: -211.165984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.165984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.183135 (E_RNA) where: Base-Base interactions energy: -143.643 where: short stacking energy: -54.485 Base-Backbone interact. energy: -0.514 local terms energy: -67.026748 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -188.259907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298165 (E_RNA) where: Base-Base interactions energy: -120.627 where: short stacking energy: -59.792 Base-Backbone interact. energy: -0.064 local terms energy: -67.607802 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -184.456174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.456174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.461857 (E_RNA) where: Base-Base interactions energy: -121.165 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.235 local terms energy: -63.061796 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -167.560152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.560152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.560152 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.169 local terms energy: -55.873201 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -158.076262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.076262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.204460 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -39.067 Base-Backbone interact. energy: -0.145 local terms energy: -59.170165 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -134.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.939227 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.530 local terms energy: -51.025936 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -145.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.060946 (E_RNA) where: Base-Base interactions energy: -98.327 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.803 local terms energy: -45.931015 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -211.131669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131669 (E_RNA) where: Base-Base interactions energy: -144.154 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.173 local terms energy: -66.804467 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -208.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.822393 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.186 local terms energy: -71.393464 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -212.330906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.330906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.356399 (E_RNA) where: Base-Base interactions energy: -145.138 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.161 local terms energy: -67.057936 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -202.576230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.665337 (E_RNA) where: Base-Base interactions energy: -129.931 where: short stacking energy: -56.391 Base-Backbone interact. energy: 0.316 local terms energy: -73.050274 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -182.543498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.560093 (E_RNA) where: Base-Base interactions energy: -120.137 where: short stacking energy: -45.627 Base-Backbone interact. energy: -0.245 local terms energy: -62.178555 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -173.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.961769 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -43.487 Base-Backbone interact. energy: 0.143 local terms energy: -55.136942 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -168.727745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.727745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.951469 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -52.145 Base-Backbone interact. energy: -0.064 local terms energy: -60.589839 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -173.081493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.081493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.114323 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.281 local terms energy: -60.515183 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -164.592319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.592319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.609051 (E_RNA) where: Base-Base interactions energy: -104.341 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.114 local terms energy: -60.153853 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -149.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.970296 (E_RNA) where: Base-Base interactions energy: -92.604 where: short stacking energy: -37.645 Base-Backbone interact. energy: -1.088 local terms energy: -56.277574 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -214.998894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.998894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.140931 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.043 local terms energy: -68.661878 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -209.804813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.804813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.836449 (E_RNA) where: Base-Base interactions energy: -140.566 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.098 local terms energy: -69.172989 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -210.642547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682688 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.173 local terms energy: -63.230014 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -203.581548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.581548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.615650 (E_RNA) where: Base-Base interactions energy: -133.292 where: short stacking energy: -49.106 Base-Backbone interact. energy: -0.418 local terms energy: -69.906159 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -174.832885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.832885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.845472 (E_RNA) where: Base-Base interactions energy: -114.951 where: short stacking energy: -55.550 Base-Backbone interact. energy: -0.085 local terms energy: -59.809115 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -171.663656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.663656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.663656 (E_RNA) where: Base-Base interactions energy: -112.085 where: short stacking energy: -53.993 Base-Backbone interact. energy: -0.636 local terms energy: -58.942831 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -166.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.154193 (E_RNA) where: Base-Base interactions energy: -107.727 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.012 local terms energy: -58.415862 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -161.914674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.914674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.068048 (E_RNA) where: Base-Base interactions energy: -107.762 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.012 local terms energy: -54.294714 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -2.590 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -153.994516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.994516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.040723 (E_RNA) where: Base-Base interactions energy: -102.115 where: short stacking energy: -41.230 Base-Backbone interact. energy: -0.245 local terms energy: -51.680169 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -153.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.297865 (E_RNA) where: Base-Base interactions energy: -102.318 where: short stacking energy: -45.445 Base-Backbone interact. energy: -1.060 local terms energy: -49.919609 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -5.145 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -10.505 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: 443 Temperature: 0.900000 Total energy: -218.122809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.122809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.122809 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.004 local terms energy: -74.262832 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -216.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786143 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.125 local terms energy: -64.880583 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -19.099 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: 443 Temperature: 1.000000 Total energy: -210.968541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.968541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.087859 (E_RNA) where: Base-Base interactions energy: -141.291 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.148 local terms energy: -69.648700 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -207.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.517664 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.491 local terms energy: -65.655384 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -188.141443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.141443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.152716 (E_RNA) where: Base-Base interactions energy: -132.458 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.783 local terms energy: -54.911723 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -167.728090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.955131 (E_RNA) where: Base-Base interactions energy: -108.937 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.410 local terms energy: -58.608651 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -164.294975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.294975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.470991 (E_RNA) where: Base-Base interactions energy: -105.156 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.035 local terms energy: -59.280264 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -154.038798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.038798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.189858 (E_RNA) where: Base-Base interactions energy: -98.891 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.245 local terms energy: -55.054187 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -160.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.788348 (E_RNA) where: Base-Base interactions energy: -106.239 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.016 local terms energy: -54.533451 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -142.759728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.759728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.813432 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -39.184 Base-Backbone interact. energy: 1.529 local terms energy: -50.142193 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -220.486275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.486275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.486275 (E_RNA) where: Base-Base interactions energy: -148.065 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.828 local terms energy: -71.593279 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -217.631529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.631529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679739 (E_RNA) where: Base-Base interactions energy: -149.962 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.285 local terms energy: -67.432895 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -206.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.016551 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.153 local terms energy: -65.861510 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -206.818510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.818510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818510 (E_RNA) where: Base-Base interactions energy: -137.296 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.206 local terms energy: -69.315990 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -15.837 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -182.348847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.348847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.356655 (E_RNA) where: Base-Base interactions energy: -119.238 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.401 local terms energy: -62.718299 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -181.916203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.916203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.144761 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.130 local terms energy: -66.208061 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -171.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.658068 (E_RNA) where: Base-Base interactions energy: -120.583 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.133 local terms energy: -50.942066 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -156.052165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.052165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.070265 (E_RNA) where: Base-Base interactions energy: -100.527 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.047 local terms energy: -55.496030 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -151.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.537426 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.455 local terms energy: -54.207901 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -148.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.112308 (E_RNA) where: Base-Base interactions energy: -103.716 where: short stacking energy: -41.421 Base-Backbone interact. energy: -0.463 local terms energy: -44.932578 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -0.735 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -225.189707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.189707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.210787 (E_RNA) where: Base-Base interactions energy: -155.577 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.474 local terms energy: -69.159700 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -206.994892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.994892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.994892 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -54.080 Base-Backbone interact. energy: -0.366 local terms energy: -68.280603 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -194.760731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760731 (E_RNA) where: Base-Base interactions energy: -130.214 where: short stacking energy: -53.526 Base-Backbone interact. energy: -0.200 local terms energy: -64.346800 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -195.517878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.523758 (E_RNA) where: Base-Base interactions energy: -137.210 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.590 local terms energy: -57.723980 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -183.647903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.647903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.673669 (E_RNA) where: Base-Base interactions energy: -122.994 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.609 local terms energy: -60.070355 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -198.038922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.038922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.038922 (E_RNA) where: Base-Base interactions energy: -140.829 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.092 local terms energy: -57.117165 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -14.719 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -172.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.658657 (E_RNA) where: Base-Base interactions energy: -118.808 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.275 local terms energy: -53.575800 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -155.966704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.966704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.997208 (E_RNA) where: Base-Base interactions energy: -105.730 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.344 local terms energy: -49.923074 where: bonds (distance) C4'-P energy: -7.326 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -136.432356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.432356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.587925 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.594 local terms energy: -55.554040 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -139.772757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.772757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.283696 (E_RNA) where: Base-Base interactions energy: -93.591 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.299 local terms energy: -46.394385 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -212.030917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.030917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.030917 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.103 local terms energy: -72.560847 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -217.292665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.292665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.292665 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.712 local terms energy: -73.005485 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -199.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.330516 (E_RNA) where: Base-Base interactions energy: -136.110 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.193 local terms energy: -63.027468 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -192.845276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.845276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.845276 (E_RNA) where: Base-Base interactions energy: -133.755 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.158 local terms energy: -58.932885 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -1.437 tors. eta vs tors. theta energy: -18.267 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -193.167519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.167519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.239723 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.920 local terms energy: -64.213533 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -165.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.593207 (E_RNA) where: Base-Base interactions energy: -109.269 where: short stacking energy: -44.404 Base-Backbone interact. energy: -0.030 local terms energy: -56.293984 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -9.466 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -188.810353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.810353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.959343 (E_RNA) where: Base-Base interactions energy: -136.662 where: short stacking energy: -51.528 Base-Backbone interact. energy: -0.098 local terms energy: -52.199524 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -158.278766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.278766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.278766 (E_RNA) where: Base-Base interactions energy: -108.376 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.038 local terms energy: -49.864390 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -12.420 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -170.326001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.326001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.326001 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.003 local terms energy: -64.427510 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -14.573 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -136.164748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.164748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.164748 (E_RNA) where: Base-Base interactions energy: -91.232 where: short stacking energy: -38.216 Base-Backbone interact. energy: -1.359 local terms energy: -43.573819 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -7.908 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -206.467556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.467556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.515443 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.191 local terms energy: -70.479780 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -216.157190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.157190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.187461 (E_RNA) where: Base-Base interactions energy: -139.714 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.124 local terms energy: -76.349594 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -203.015667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.015667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.269319 (E_RNA) where: Base-Base interactions energy: -136.949 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.139 local terms energy: -66.181031 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -198.327279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.327279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705180 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -58.721 Base-Backbone interact. energy: -1.077 local terms energy: -51.938134 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -185.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537918 (E_RNA) where: Base-Base interactions energy: -124.560 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.352 local terms energy: -60.626263 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -189.497873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.497873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.512441 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.143 local terms energy: -58.702159 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -146.749456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.749456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.749472 (E_RNA) where: Base-Base interactions energy: -95.956 where: short stacking energy: -42.572 Base-Backbone interact. energy: -0.282 local terms energy: -50.510936 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -4.944 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -9.830 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: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -131.655825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655825 (E_RNA) where: Base-Base interactions energy: -89.655 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.694 local terms energy: -41.306840 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -8.708 flat angles C4'-P-C4' energy: -10.146 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -151.489927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.489927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.492595 (E_RNA) where: Base-Base interactions energy: -99.136 where: short stacking energy: -48.441 Base-Backbone interact. energy: 2.177 local terms energy: -54.533378 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -142.433954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.433954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.434915 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.065 local terms energy: -48.236572 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -220.568245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.568245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.568245 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -67.732 Base-Backbone interact. energy: -0.381 local terms energy: -63.568492 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -17.665 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -209.513088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528468 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.191 local terms energy: -72.086308 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -200.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.687558 (E_RNA) where: Base-Base interactions energy: -136.690 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.244 local terms energy: -63.753762 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -192.625446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.625446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.096395 (E_RNA) where: Base-Base interactions energy: -138.051 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.946 local terms energy: -54.099559 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -195.738818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.738818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.747986 (E_RNA) where: Base-Base interactions energy: -134.867 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.399 local terms energy: -60.481578 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -180.345766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.345766 (E_RNA) where: Base-Base interactions energy: -124.720 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.216 local terms energy: -55.408930 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -10.525 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -148.200528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.200528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.202022 (E_RNA) where: Base-Base interactions energy: -94.410 where: short stacking energy: -40.062 Base-Backbone interact. energy: -0.352 local terms energy: -53.439954 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -160.522853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.522853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.730262 (E_RNA) where: Base-Base interactions energy: -103.855 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.285 local terms energy: -56.589928 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -155.908462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.001790 (E_RNA) where: Base-Base interactions energy: -91.271 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.083 local terms energy: -64.648294 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -142.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.339635 (E_RNA) where: Base-Base interactions energy: -88.672 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.074 local terms energy: -53.594204 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -217.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004375 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.110 local terms energy: -74.422219 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -199.024277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.024277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.048007 (E_RNA) where: Base-Base interactions energy: -131.516 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.055 local terms energy: -67.477007 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -196.654403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.654403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.700388 (E_RNA) where: Base-Base interactions energy: -129.817 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.215 local terms energy: -66.668106 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -199.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.335685 (E_RNA) where: Base-Base interactions energy: -138.503 where: short stacking energy: -55.633 Base-Backbone interact. energy: -0.074 local terms energy: -60.758758 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -183.870909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.017873 (E_RNA) where: Base-Base interactions energy: -117.802 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.035 local terms energy: -66.180337 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -173.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.030518 (E_RNA) where: Base-Base interactions energy: -106.715 where: short stacking energy: -46.548 Base-Backbone interact. energy: -0.040 local terms energy: -66.276229 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -189.002166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.002166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.025064 (E_RNA) where: Base-Base interactions energy: -129.456 where: short stacking energy: -51.881 Base-Backbone interact. energy: -0.269 local terms energy: -59.300433 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -169.237194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.237194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.237194 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.002 local terms energy: -64.358464 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.953 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: 449 Temperature: 1.300000 Total energy: -177.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.569864 (E_RNA) where: Base-Base interactions energy: -119.841 where: short stacking energy: -54.102 Base-Backbone interact. energy: -0.492 local terms energy: -57.236413 where: bonds (distance) C4'-P energy: -8.594 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -14.665 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -125.624945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.624945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.655462 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.768 local terms energy: -50.400192 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -205.977006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.977006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.977006 (E_RNA) where: Base-Base interactions energy: -134.306 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.001 local terms energy: -71.669952 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -216.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.187329 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.001 local terms energy: -74.913588 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -196.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.454872 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.007 local terms energy: -64.566438 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -198.936034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.936034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944588 (E_RNA) where: Base-Base interactions energy: -126.649 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.047 local terms energy: -72.248999 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -173.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.569487 (E_RNA) where: Base-Base interactions energy: -113.018 where: short stacking energy: -50.403 Base-Backbone interact. energy: -0.299 local terms energy: -60.252498 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -184.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.701597 (E_RNA) where: Base-Base interactions energy: -113.818 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.636 local terms energy: -70.246854 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -186.570053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.570053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.806414 (E_RNA) where: Base-Base interactions energy: -125.357 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.672 local terms energy: -60.777933 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -165.460675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.460675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.476552 (E_RNA) where: Base-Base interactions energy: -108.073 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.447 local terms energy: -56.956544 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -173.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.614551 (E_RNA) where: Base-Base interactions energy: -108.702 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.001 local terms energy: -64.910818 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -144.912440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.912440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.933353 (E_RNA) where: Base-Base interactions energy: -89.407 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.212 local terms energy: -55.314761 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -213.879240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976103 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.047 local terms energy: -74.098179 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -207.757428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757428 (E_RNA) where: Base-Base interactions energy: -138.635 where: short stacking energy: -60.204 Base-Backbone interact. energy: -0.003 local terms energy: -69.119671 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -202.499142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.499142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.719392 (E_RNA) where: Base-Base interactions energy: -133.778 where: short stacking energy: -58.056 Base-Backbone interact. energy: 1.129 local terms energy: -70.070367 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -191.659554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.659554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.676509 (E_RNA) where: Base-Base interactions energy: -129.248 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.107 local terms energy: -62.320721 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -187.668230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.668230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.668230 (E_RNA) where: Base-Base interactions energy: -118.493 where: short stacking energy: -57.797 Base-Backbone interact. energy: 0.331 local terms energy: -69.505548 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -18.676 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -190.714486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.714486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.917917 (E_RNA) where: Base-Base interactions energy: -134.273 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.162 local terms energy: -56.483234 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -4.810 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -182.374874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.374874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.422061 (E_RNA) where: Base-Base interactions energy: -119.761 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.042 local terms energy: -62.619092 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -8.387 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -161.642172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.642172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.642172 (E_RNA) where: Base-Base interactions energy: -110.888 where: short stacking energy: -53.703 Base-Backbone interact. energy: -0.174 local terms energy: -50.580323 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -8.081 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -159.202002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.202002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.202002 (E_RNA) where: Base-Base interactions energy: -109.384 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.311 local terms energy: -49.507607 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -143.440374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.440374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.718767 (E_RNA) where: Base-Base interactions energy: -94.084 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.313 local terms energy: -49.321961 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -211.941810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.941810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.010001 (E_RNA) where: Base-Base interactions energy: -143.874 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.004 local terms energy: -68.132249 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -197.439908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468360 (E_RNA) where: Base-Base interactions energy: -127.850 where: short stacking energy: -59.103 Base-Backbone interact. energy: -0.020 local terms energy: -69.598216 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -204.657679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.657679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.657679 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.050 local terms energy: -73.434224 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -189.046145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.046145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.310627 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.151 local terms energy: -61.357933 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -192.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.270523 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.134 local terms energy: -64.948977 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -181.468130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.468130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.483952 (E_RNA) where: Base-Base interactions energy: -115.374 where: short stacking energy: -56.300 Base-Backbone interact. energy: -0.042 local terms energy: -66.068665 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -167.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.732825 (E_RNA) where: Base-Base interactions energy: -107.187 where: short stacking energy: -43.113 Base-Backbone interact. energy: 0.212 local terms energy: -60.758182 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -165.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.362759 (E_RNA) where: Base-Base interactions energy: -116.050 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.004 local terms energy: -49.308425 where: bonds (distance) C4'-P energy: -2.811 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -149.520795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.520795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.520795 (E_RNA) where: Base-Base interactions energy: -99.124 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.108 local terms energy: -50.288953 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -1.985 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -140.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.326944 (E_RNA) where: Base-Base interactions energy: -87.476 where: short stacking energy: -33.333 Base-Backbone interact. energy: -0.107 local terms energy: -52.744413 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -216.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.902645 (E_RNA) where: Base-Base interactions energy: -148.893 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.022 local terms energy: -67.987715 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -212.983797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.983797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.985036 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.010 local terms energy: -66.209858 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -204.032632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.032632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.141245 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -54.385 Base-Backbone interact. energy: -0.669 local terms energy: -60.933395 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -191.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.429047 (E_RNA) where: Base-Base interactions energy: -134.034 where: short stacking energy: -52.903 Base-Backbone interact. energy: -0.146 local terms energy: -57.248741 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -190.362947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.362947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.362947 (E_RNA) where: Base-Base interactions energy: -118.461 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.005 local terms energy: -71.896782 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -17.376 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: 453 Temperature: 1.150000 Total energy: -169.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.693505 (E_RNA) where: Base-Base interactions energy: -108.363 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.830 local terms energy: -60.500221 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -168.228785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.228785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.232938 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.102 local terms energy: -58.249698 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -155.844883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.844883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.885525 (E_RNA) where: Base-Base interactions energy: -99.679 where: short stacking energy: -44.605 Base-Backbone interact. energy: -0.129 local terms energy: -56.076737 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -148.585912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.585912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606219 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.146 local terms energy: -46.428388 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -147.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.402437 (E_RNA) where: Base-Base interactions energy: -100.611 where: short stacking energy: -43.549 Base-Backbone interact. energy: 1.234 local terms energy: -48.025046 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -219.981486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053936 (E_RNA) where: Base-Base interactions energy: -152.080 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.261 local terms energy: -67.712219 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -207.094777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.094777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147836 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -63.503 Base-Backbone interact. energy: -0.089 local terms energy: -67.984565 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -207.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.518443 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -56.464 Base-Backbone interact. energy: -2.610 local terms energy: -63.056356 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -195.464433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.464433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.464433 (E_RNA) where: Base-Base interactions energy: -130.629 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.591 local terms energy: -64.244415 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -170.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.282457 (E_RNA) where: Base-Base interactions energy: -114.562 where: short stacking energy: -52.651 Base-Backbone interact. energy: -0.001 local terms energy: -55.720182 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -186.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.092524 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.002 local terms energy: -70.196375 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -174.273769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.273769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.367937 (E_RNA) where: Base-Base interactions energy: -112.103 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.156 local terms energy: -62.108591 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -171.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.134130 (E_RNA) where: Base-Base interactions energy: -109.624 where: short stacking energy: -47.932 Base-Backbone interact. energy: -0.002 local terms energy: -61.508636 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -133.072009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.072009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.189432 (E_RNA) where: Base-Base interactions energy: -86.376 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.324 local terms energy: -46.489674 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -6.393 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -153.821139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.865492 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.131 local terms energy: -55.460111 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -221.972344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.047153 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.069 local terms energy: -74.479657 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -219.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.745658 (E_RNA) where: Base-Base interactions energy: -149.920 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.519 local terms energy: -69.306712 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -201.947193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.947193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.482506 (E_RNA) where: Base-Base interactions energy: -134.106 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.002 local terms energy: -68.374278 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -201.329047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.418376 (E_RNA) where: Base-Base interactions energy: -140.652 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.001 local terms energy: -60.765684 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -181.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.482152 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -48.099 Base-Backbone interact. energy: -0.013 local terms energy: -71.714268 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -183.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.911755 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -51.424 Base-Backbone interact. energy: -0.877 local terms energy: -51.099273 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -162.707227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.707227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.822829 (E_RNA) where: Base-Base interactions energy: -118.896 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.115 local terms energy: -43.811845 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -146.335497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.335497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.365618 (E_RNA) where: Base-Base interactions energy: -95.208 where: short stacking energy: -37.339 Base-Backbone interact. energy: -0.329 local terms energy: -50.827873 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -150.403827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.403827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.403827 (E_RNA) where: Base-Base interactions energy: -93.738 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.046 local terms energy: -56.619610 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -149.740681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.740681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.784541 (E_RNA) where: Base-Base interactions energy: -104.942 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.840 local terms energy: -44.002560 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -8.113 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -220.271078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.271078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.288233 (E_RNA) where: Base-Base interactions energy: -151.084 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.935 local terms energy: -68.268834 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -215.731176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.731176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817485 (E_RNA) where: Base-Base interactions energy: -150.136 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.543 local terms energy: -65.138564 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -199.083322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.253116 (E_RNA) where: Base-Base interactions energy: -130.465 where: short stacking energy: -54.688 Base-Backbone interact. energy: -0.112 local terms energy: -68.676846 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -195.676251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.676251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.680006 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.030 local terms energy: -65.396150 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -188.866139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.866139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.866139 (E_RNA) where: Base-Base interactions energy: -128.550 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.549 local terms energy: -59.767269 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -9.407 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: 456 Temperature: 1.150000 Total energy: -168.109759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.109759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.144133 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -49.937 Base-Backbone interact. energy: 1.100 local terms energy: -54.544147 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -182.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.060419 (E_RNA) where: Base-Base interactions energy: -126.742 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.001 local terms energy: -55.317103 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -12.601 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -181.328744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.328744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.409324 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.031 local terms energy: -57.807945 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -139.710707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.710707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.724094 (E_RNA) where: Base-Base interactions energy: -91.180 where: short stacking energy: -44.918 Base-Backbone interact. energy: 1.219 local terms energy: -49.762712 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -160.187928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.187928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.210566 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -40.351 Base-Backbone interact. energy: -0.412 local terms energy: -58.381813 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -223.691233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802802 (E_RNA) where: Base-Base interactions energy: -152.572 where: short stacking energy: -55.179 Base-Backbone interact. energy: -1.140 local terms energy: -70.089985 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -208.547536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.547536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.659233 (E_RNA) where: Base-Base interactions energy: -139.054 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.097 local terms energy: -69.508031 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -222.439838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.439838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.446956 (E_RNA) where: Base-Base interactions energy: -151.670 where: short stacking energy: -59.960 Base-Backbone interact. energy: -0.921 local terms energy: -69.855349 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -190.282475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.282475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.282475 (E_RNA) where: Base-Base interactions energy: -122.794 where: short stacking energy: -53.618 Base-Backbone interact. energy: -0.010 local terms energy: -67.478712 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -13.576 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: 457 Temperature: 1.100000 Total energy: -192.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.887133 (E_RNA) where: Base-Base interactions energy: -127.559 where: short stacking energy: -55.136 Base-Backbone interact. energy: 0.816 local terms energy: -66.143968 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -188.295420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.295420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.381472 (E_RNA) where: Base-Base interactions energy: -124.246 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.151 local terms energy: -63.984913 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -167.775587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.818515 (E_RNA) where: Base-Base interactions energy: -105.414 where: short stacking energy: -40.721 Base-Backbone interact. energy: -0.133 local terms energy: -62.271109 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -173.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.007535 (E_RNA) where: Base-Base interactions energy: -113.723 where: short stacking energy: -40.828 Base-Backbone interact. energy: -0.164 local terms energy: -60.120434 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -143.821992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.821992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.533768 (E_RNA) where: Base-Base interactions energy: -87.095 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.048 local terms energy: -57.390578 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -143.700903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.700903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.701705 (E_RNA) where: Base-Base interactions energy: -98.601 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.125 local terms energy: -44.974827 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -218.957101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.993836 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.105 local terms energy: -72.308584 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -216.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255125 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.391 local terms energy: -71.324419 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -211.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.980734 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.087 local terms energy: -62.077510 where: bonds (distance) C4'-P energy: -8.047 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -193.026031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.026031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.026031 (E_RNA) where: Base-Base interactions energy: -128.657 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.127 local terms energy: -64.242140 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -18.083 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -205.939945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.939945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.939945 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -64.344 Base-Backbone interact. energy: -0.005 local terms energy: -63.667347 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -183.189730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.189730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.242643 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.386 local terms energy: -61.077704 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -195.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.488251 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.002 local terms energy: -61.572108 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -162.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.858118 (E_RNA) where: Base-Base interactions energy: -100.639 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.516 local terms energy: -61.703163 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -151.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.310680 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -45.837 Base-Backbone interact. energy: 0.151 local terms energy: -55.929072 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -138.137722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.137722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.174940 (E_RNA) where: Base-Base interactions energy: -86.956 where: short stacking energy: -37.253 Base-Backbone interact. energy: -0.274 local terms energy: -50.945060 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -215.047685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.047685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.081854 (E_RNA) where: Base-Base interactions energy: -145.207 where: short stacking energy: -64.302 Base-Backbone interact. energy: -0.003 local terms energy: -69.871251 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -215.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970019 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.108 local terms energy: -66.538169 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -19.890 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -213.976057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.014641 (E_RNA) where: Base-Base interactions energy: -149.384 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.951 local terms energy: -63.678934 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -203.204720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.204720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.258265 (E_RNA) where: Base-Base interactions energy: -135.419 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.055 local terms energy: -67.784187 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -189.460810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.460810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.460810 (E_RNA) where: Base-Base interactions energy: -131.882 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.019 local terms energy: -57.559420 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -8.834 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -184.587618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.587618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.651197 (E_RNA) where: Base-Base interactions energy: -122.684 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.001 local terms energy: -61.965504 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -170.896597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.924617 (E_RNA) where: Base-Base interactions energy: -113.448 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.249 local terms energy: -57.228067 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -158.636050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.636050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.719928 (E_RNA) where: Base-Base interactions energy: -96.258 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.678 local terms energy: -61.783702 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -138.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718557 (E_RNA) where: Base-Base interactions energy: -90.963 where: short stacking energy: -38.610 Base-Backbone interact. energy: 1.238 local terms energy: -48.993132 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -145.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022848 (E_RNA) where: Base-Base interactions energy: -94.737 where: short stacking energy: -42.745 Base-Backbone interact. energy: -1.189 local terms energy: -49.097107 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -6.589 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: 460 Temperature: 0.900000 Total energy: -208.034672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.034672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.056511 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.185 local terms energy: -73.203940 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -214.355782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.359395 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.674 local terms energy: -71.128314 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -199.776764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.776764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.810267 (E_RNA) where: Base-Base interactions energy: -141.223 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.142 local terms energy: -58.444483 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -8.438 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -201.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842557 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.093 local terms energy: -69.410096 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -180.971493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.971493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.971493 (E_RNA) where: Base-Base interactions energy: -126.486 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.074 local terms energy: -54.411790 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -176.390659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.390659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.402780 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.739 local terms energy: -52.557881 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -175.886700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.886700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886700 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.175 local terms energy: -57.169365 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -11.954 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -171.932294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.932294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.858017 (E_RNA) where: Base-Base interactions energy: -121.997 where: short stacking energy: -49.605 Base-Backbone interact. energy: -0.306 local terms energy: -50.555049 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -158.979644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.979644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.168901 (E_RNA) where: Base-Base interactions energy: -110.938 where: short stacking energy: -44.878 Base-Backbone interact. energy: -0.135 local terms energy: -48.095503 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -138.516206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.909883 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -45.368 Base-Backbone interact. energy: 1.697 local terms energy: -50.727888 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -2.727 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -206.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.091287 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -67.184 Base-Backbone interact. energy: -0.002 local terms energy: -65.771529 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -214.624085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.713143 (E_RNA) where: Base-Base interactions energy: -148.779 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.900 local terms energy: -65.034561 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -213.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.640187 (E_RNA) where: Base-Base interactions energy: -145.865 where: short stacking energy: -57.060 Base-Backbone interact. energy: -0.499 local terms energy: -67.276085 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -193.256407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.256407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.309945 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.018 local terms energy: -66.340187 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -200.922037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.922037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.414972 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -60.873 Base-Backbone interact. energy: 0.687 local terms energy: -67.700748 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -174.866141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.866141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.866141 (E_RNA) where: Base-Base interactions energy: -110.345 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.603 local terms energy: -63.917815 where: bonds (distance) C4'-P energy: -9.194 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -17.749 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -182.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.308995 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.166 local terms energy: -54.571094 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -162.164330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.164330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.181663 (E_RNA) where: Base-Base interactions energy: -107.817 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.545 local terms energy: -53.819182 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -141.859976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.943074 (E_RNA) where: Base-Base interactions energy: -97.977 where: short stacking energy: -38.692 Base-Backbone interact. energy: -0.125 local terms energy: -43.841797 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -156.950695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.950695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.100986 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -42.252 Base-Backbone interact. energy: -0.603 local terms energy: -44.610674 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -1.006 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -213.218698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.301840 (E_RNA) where: Base-Base interactions energy: -143.610 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.017 local terms energy: -69.675554 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -213.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873878 (E_RNA) where: Base-Base interactions energy: -145.169 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.824 local terms energy: -67.880840 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -206.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.553735 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -56.937 Base-Backbone interact. energy: -0.788 local terms energy: -63.479231 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -189.837184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.837184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.883862 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.067 local terms energy: -59.638331 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -174.672756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.672756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.700327 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -48.459 Base-Backbone interact. energy: -0.331 local terms energy: -59.500410 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -190.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.520975 (E_RNA) where: Base-Base interactions energy: -128.472 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.094 local terms energy: -61.955028 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -166.949001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.949001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.143676 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.104 local terms energy: -53.734837 where: bonds (distance) C4'-P energy: -5.878 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -173.995633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.995633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.115095 (E_RNA) where: Base-Base interactions energy: -112.095 where: short stacking energy: -53.166 Base-Backbone interact. energy: -0.024 local terms energy: -61.996154 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -163.996857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.996857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.996857 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.443 local terms energy: -53.364253 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -7.454 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -159.828654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.828654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.852559 (E_RNA) where: Base-Base interactions energy: -106.368 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.018 local terms energy: -53.466593 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -216.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.215724 (E_RNA) where: Base-Base interactions energy: -142.852 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.000 local terms energy: -73.363705 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -206.266877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.309895 (E_RNA) where: Base-Base interactions energy: -138.625 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.112 local terms energy: -67.572974 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -206.817395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817395 (E_RNA) where: Base-Base interactions energy: -139.432 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.042 local terms energy: -67.343402 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -186.068575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.736944 (E_RNA) where: Base-Base interactions energy: -130.838 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.147 local terms energy: -55.752611 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -1.077 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -189.019506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.019506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.043002 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.117 local terms energy: -60.483713 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -199.790340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.966006 (E_RNA) where: Base-Base interactions energy: -137.169 where: short stacking energy: -57.953 Base-Backbone interact. energy: -0.473 local terms energy: -62.324249 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -166.697737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.697737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.697737 (E_RNA) where: Base-Base interactions energy: -105.505 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.090 local terms energy: -61.102724 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -14.504 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -153.440876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.440876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.510211 (E_RNA) where: Base-Base interactions energy: -96.032 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.213 local terms energy: -57.264892 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -159.558424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.558424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.610828 (E_RNA) where: Base-Base interactions energy: -104.353 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.136 local terms energy: -55.121923 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -147.269306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.269306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.539193 (E_RNA) where: Base-Base interactions energy: -88.082 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.008 local terms energy: -59.449644 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -215.544903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.544903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.651029 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -62.870 Base-Backbone interact. energy: 0.238 local terms energy: -71.289053 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -197.147404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.147404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.147404 (E_RNA) where: Base-Base interactions energy: -130.365 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.001 local terms energy: -66.782129 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -183.622358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.622358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.790312 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.206 local terms energy: -54.804957 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -200.356612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.356612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.357802 (E_RNA) where: Base-Base interactions energy: -132.664 where: short stacking energy: -57.431 Base-Backbone interact. energy: -0.070 local terms energy: -67.623851 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -204.356981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.356981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.393476 (E_RNA) where: Base-Base interactions energy: -146.526 where: short stacking energy: -58.036 Base-Backbone interact. energy: 0.550 local terms energy: -58.418249 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -189.991656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.991656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.991656 (E_RNA) where: Base-Base interactions energy: -124.194 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.113 local terms energy: -65.684254 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -14.238 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -171.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.555182 (E_RNA) where: Base-Base interactions energy: -112.899 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.084 local terms energy: -58.571498 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -160.260348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.260348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.364640 (E_RNA) where: Base-Base interactions energy: -104.655 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.030 local terms energy: -55.679846 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -142.981311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.981311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.995909 (E_RNA) where: Base-Base interactions energy: -96.404 where: short stacking energy: -47.592 Base-Backbone interact. energy: 1.198 local terms energy: -47.789895 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -0.470 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -130.646978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.646978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372126 (E_RNA) where: Base-Base interactions energy: -78.835 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.091 local terms energy: -52.446099 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -213.942421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.942421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.953049 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.866 local terms energy: -70.801196 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -194.116917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.116917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236597 (E_RNA) where: Base-Base interactions energy: -124.844 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.000 local terms energy: -69.392416 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -197.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084078 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.000 local terms energy: -73.671777 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -187.080921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.080921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.105259 (E_RNA) where: Base-Base interactions energy: -125.918 where: short stacking energy: -56.740 Base-Backbone interact. energy: -0.286 local terms energy: -60.901667 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -196.992828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.992828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.647759 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.212 local terms energy: -65.114036 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -187.064327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.235722 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -63.516 Base-Backbone interact. energy: -0.365 local terms energy: -58.846696 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -167.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.440171 (E_RNA) where: Base-Base interactions energy: -112.894 where: short stacking energy: -48.334 Base-Backbone interact. energy: 0.358 local terms energy: -54.904307 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -159.988682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.988682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.179993 (E_RNA) where: Base-Base interactions energy: -104.604 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.263 local terms energy: -55.313548 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -157.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632459 (E_RNA) where: Base-Base interactions energy: -99.926 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.107 local terms energy: -57.599680 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -135.608555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.608555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.608555 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.101 local terms energy: -50.487573 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -9.412 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -3.648 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: 466 Temperature: 0.900000 Total energy: -215.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521797 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.241 local terms energy: -65.321051 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -197.024517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.024517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.035695 (E_RNA) where: Base-Base interactions energy: -122.768 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.044 local terms energy: -74.223854 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -220.890776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.890776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.030725 (E_RNA) where: Base-Base interactions energy: -151.067 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.074 local terms energy: -69.889266 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -198.952594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.952594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111333 (E_RNA) where: Base-Base interactions energy: -136.623 where: short stacking energy: -52.173 Base-Backbone interact. energy: -0.737 local terms energy: -61.751982 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -182.799950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.799950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.895436 (E_RNA) where: Base-Base interactions energy: -118.684 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.216 local terms energy: -63.995922 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -191.493311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.493311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.493311 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.032 local terms energy: -60.762361 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -167.625697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.625697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.757836 (E_RNA) where: Base-Base interactions energy: -101.834 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.140 local terms energy: -65.783486 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -145.953374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.953374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.696842 (E_RNA) where: Base-Base interactions energy: -88.815 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.363 local terms energy: -57.518832 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -135.824473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.824473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.824920 (E_RNA) where: Base-Base interactions energy: -79.167 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.011 local terms energy: -56.647336 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -151.862453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.862453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.046607 (E_RNA) where: Base-Base interactions energy: -94.664 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.062 local terms energy: -57.319886 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -215.041156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.041156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215239 (E_RNA) where: Base-Base interactions energy: -140.955 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.151 local terms energy: -74.109610 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -221.189204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.189204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.279977 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -67.036 Base-Backbone interact. energy: 0.049 local terms energy: -69.877627 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -189.905159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.984028 (E_RNA) where: Base-Base interactions energy: -120.403 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.522 local terms energy: -69.058645 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -192.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.586383 (E_RNA) where: Base-Base interactions energy: -133.541 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.020 local terms energy: -59.025859 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -190.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.280164 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.277 local terms energy: -51.213299 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -170.343054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.343054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.390819 (E_RNA) where: Base-Base interactions energy: -115.269 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.043 local terms energy: -55.078148 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -177.856038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.856038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.908582 (E_RNA) where: Base-Base interactions energy: -123.771 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.393 local terms energy: -53.744412 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -155.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.176693 (E_RNA) where: Base-Base interactions energy: -101.493 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.084 local terms energy: -53.599600 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -178.671845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.784772 (E_RNA) where: Base-Base interactions energy: -115.119 where: short stacking energy: -49.155 Base-Backbone interact. energy: -0.846 local terms energy: -62.819666 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -145.477221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.477221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.537432 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -32.533 Base-Backbone interact. energy: 2.440 local terms energy: -51.343299 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -219.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.105559 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.056 local terms energy: -74.162725 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -216.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.193099 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -62.870 Base-Backbone interact. energy: 0.224 local terms energy: -68.234242 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -180.458679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490050 (E_RNA) where: Base-Base interactions energy: -108.639 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.871 local terms energy: -70.979222 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -204.444639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.444639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.444639 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -54.290 Base-Backbone interact. energy: -0.695 local terms energy: -67.276458 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -181.987306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.987306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.019391 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -49.660 Base-Backbone interact. energy: 0.048 local terms energy: -58.588321 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -179.982930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260206 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -45.650 Base-Backbone interact. energy: 3.684 local terms energy: -63.252304 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -186.445329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.445329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.590563 (E_RNA) where: Base-Base interactions energy: -127.718 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.103 local terms energy: -58.769635 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -167.934852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.934852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.934852 (E_RNA) where: Base-Base interactions energy: -111.586 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.015 local terms energy: -56.333393 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -13.991 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -165.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.659203 (E_RNA) where: Base-Base interactions energy: -105.248 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.015 local terms energy: -60.396657 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -169.820660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.820660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.107141 (E_RNA) where: Base-Base interactions energy: -109.448 where: short stacking energy: -45.284 Base-Backbone interact. energy: 0.710 local terms energy: -61.369743 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -218.004305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.004305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033228 (E_RNA) where: Base-Base interactions energy: -149.945 where: short stacking energy: -65.701 Base-Backbone interact. energy: 1.382 local terms energy: -69.470591 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -199.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.356865 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.103 local terms energy: -70.379634 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -208.038195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.038195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041756 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.013 local terms energy: -64.764982 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -184.198354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.198354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.198354 (E_RNA) where: Base-Base interactions energy: -126.065 where: short stacking energy: -52.723 Base-Backbone interact. energy: -1.886 local terms energy: -56.247312 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -10.900 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: 469 Temperature: 1.100000 Total energy: -206.744019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042098 (E_RNA) where: Base-Base interactions energy: -135.257 where: short stacking energy: -55.857 Base-Backbone interact. energy: -1.621 local terms energy: -70.164480 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -177.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.252251 (E_RNA) where: Base-Base interactions energy: -109.571 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.374 local terms energy: -67.307398 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -169.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.665793 (E_RNA) where: Base-Base interactions energy: -105.117 where: short stacking energy: -54.135 Base-Backbone interact. energy: -0.308 local terms energy: -64.240916 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -170.173254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.173254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.385112 (E_RNA) where: Base-Base interactions energy: -111.538 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.339 local terms energy: -58.508101 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -6.598 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -155.609216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.609216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.728654 (E_RNA) where: Base-Base interactions energy: -101.203 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.258 local terms energy: -54.267171 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -9.188 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -143.524785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.524785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.541719 (E_RNA) where: Base-Base interactions energy: -93.044 where: short stacking energy: -44.231 Base-Backbone interact. energy: 0.864 local terms energy: -51.361684 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -214.601050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.727140 (E_RNA) where: Base-Base interactions energy: -144.295 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.005 local terms energy: -70.427097 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -208.709870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.709870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715507 (E_RNA) where: Base-Base interactions energy: -135.739 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.207 local terms energy: -72.769400 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -196.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063534 (E_RNA) where: Base-Base interactions energy: -134.023 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.578 local terms energy: -61.462513 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -181.203531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.203531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.405649 (E_RNA) where: Base-Base interactions energy: -106.953 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.094 local terms energy: -74.359478 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -201.222855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256320 (E_RNA) where: Base-Base interactions energy: -134.309 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.174 local terms energy: -66.773643 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -177.725508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.725508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.725508 (E_RNA) where: Base-Base interactions energy: -113.663 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.009 local terms energy: -64.053053 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -12.775 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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -185.321190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.321190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.321190 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.001 local terms energy: -63.008953 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -150.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.043291 (E_RNA) where: Base-Base interactions energy: -101.334 where: short stacking energy: -41.708 Base-Backbone interact. energy: -0.686 local terms energy: -49.023497 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -161.826554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.826554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.826554 (E_RNA) where: Base-Base interactions energy: -107.608 where: short stacking energy: -44.773 Base-Backbone interact. energy: -0.196 local terms energy: -54.022442 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -132.563306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.563306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.642603 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.457 local terms energy: -49.488576 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -218.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.284591 (E_RNA) where: Base-Base interactions energy: -149.944 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.001 local terms energy: -68.339869 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -199.411790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.434918 (E_RNA) where: Base-Base interactions energy: -137.139 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.014 local terms energy: -62.282357 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -207.224259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.224259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284172 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.001 local terms energy: -65.527652 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -187.814013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.814013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.824112 (E_RNA) where: Base-Base interactions energy: -121.808 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.026 local terms energy: -65.990693 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -182.860381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.860381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.865569 (E_RNA) where: Base-Base interactions energy: -119.540 where: short stacking energy: -48.577 Base-Backbone interact. energy: -0.012 local terms energy: -63.313631 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -182.744806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.744806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.880162 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.088 local terms energy: -56.505071 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -165.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.388407 (E_RNA) where: Base-Base interactions energy: -104.874 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.229 local terms energy: -60.285234 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -168.063062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.063062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.063062 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.153 local terms energy: -57.678984 where: bonds (distance) C4'-P energy: -8.701 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -179.547702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.547702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.568406 (E_RNA) where: Base-Base interactions energy: -117.720 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.009 local terms energy: -61.838669 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -122.224281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.224281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.246869 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -32.012 Base-Backbone interact. energy: 0.295 local terms energy: -48.236839 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -211.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885505 (E_RNA) where: Base-Base interactions energy: -139.649 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.001 local terms energy: -72.235238 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -200.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.059594 (E_RNA) where: Base-Base interactions energy: -137.312 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.015 local terms energy: -62.733110 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -11.356 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -192.244743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.244743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.289982 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.002 local terms energy: -72.934823 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -187.167178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.167178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.199753 (E_RNA) where: Base-Base interactions energy: -123.300 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.137 local terms energy: -63.762465 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -180.789006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.789006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.789006 (E_RNA) where: Base-Base interactions energy: -124.148 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.407 local terms energy: -56.233597 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -7.954 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: 472 Temperature: 1.150000 Total energy: -184.836734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.836734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.012788 (E_RNA) where: Base-Base interactions energy: -123.533 where: short stacking energy: -55.935 Base-Backbone interact. energy: 0.219 local terms energy: -61.699347 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -172.775505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.775505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.830224 (E_RNA) where: Base-Base interactions energy: -107.509 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.205 local terms energy: -65.115913 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -154.028294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.028294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.081094 (E_RNA) where: Base-Base interactions energy: -96.575 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.119 local terms energy: -57.387547 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -157.082081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.082081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.082081 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -48.242 Base-Backbone interact. energy: -0.560 local terms energy: -51.128813 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -5.507 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -138.606384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.606384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.632069 (E_RNA) where: Base-Base interactions energy: -93.462 where: short stacking energy: -35.077 Base-Backbone interact. energy: -0.434 local terms energy: -44.735434 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -214.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.046036 (E_RNA) where: Base-Base interactions energy: -145.783 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.098 local terms energy: -68.165138 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -197.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779977 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.009 local terms energy: -61.590399 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -198.892940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.892940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.892940 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -57.409 Base-Backbone interact. energy: 0.169 local terms energy: -63.502104 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.870 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: 473 Temperature: 1.050000 Total energy: -179.509350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.509350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.513734 (E_RNA) where: Base-Base interactions energy: -119.396 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.075 local terms energy: -60.042718 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -176.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.108457 (E_RNA) where: Base-Base interactions energy: -109.263 where: short stacking energy: -46.934 Base-Backbone interact. energy: -0.087 local terms energy: -66.758150 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -190.748347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.748347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.748347 (E_RNA) where: Base-Base interactions energy: -128.291 where: short stacking energy: -52.396 Base-Backbone interact. energy: 1.572 local terms energy: -64.029552 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -17.437 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: 473 Temperature: 1.200000 Total energy: -171.218031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.218031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.260972 (E_RNA) where: Base-Base interactions energy: -118.056 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.235 local terms energy: -52.970003 where: bonds (distance) C4'-P energy: -7.741 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -153.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.886070 (E_RNA) where: Base-Base interactions energy: -100.514 where: short stacking energy: -47.415 Base-Backbone interact. energy: 0.162 local terms energy: -53.534221 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -154.049647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.049647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.049647 (E_RNA) where: Base-Base interactions energy: -103.226 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.094 local terms energy: -50.729843 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -140.396034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.396034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.408055 (E_RNA) where: Base-Base interactions energy: -99.654 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.215 local terms energy: -40.539550 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -213.654464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.654464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654464 (E_RNA) where: Base-Base interactions energy: -145.945 where: short stacking energy: -57.290 Base-Backbone interact. energy: 0.118 local terms energy: -67.827061 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -220.042412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.058460 (E_RNA) where: Base-Base interactions energy: -144.289 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.213 local terms energy: -75.557069 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -206.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138634 (E_RNA) where: Base-Base interactions energy: -132.241 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.617 local terms energy: -73.280646 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -202.797457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.797457 (E_RNA) where: Base-Base interactions energy: -134.351 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.005 local terms energy: -68.441524 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -200.143973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.228266 (E_RNA) where: Base-Base interactions energy: -145.318 where: short stacking energy: -58.635 Base-Backbone interact. energy: -0.388 local terms energy: -54.521471 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -170.421520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.421520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.422855 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.496 local terms energy: -62.259531 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -171.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.220938 (E_RNA) where: Base-Base interactions energy: -108.317 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.109 local terms energy: -62.794944 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -155.962928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.962928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.061277 (E_RNA) where: Base-Base interactions energy: -100.555 where: short stacking energy: -44.416 Base-Backbone interact. energy: -1.175 local terms energy: -54.330842 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -8.700 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -136.600958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.600958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.604344 (E_RNA) where: Base-Base interactions energy: -89.515 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.057 local terms energy: -47.032297 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -7.403 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -143.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.028220 (E_RNA) where: Base-Base interactions energy: -89.560 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.438 local terms energy: -53.030222 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -8.090 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -219.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.795076 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -69.207 Base-Backbone interact. energy: 0.450 local terms energy: -68.632131 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -207.512698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.512698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.532838 (E_RNA) where: Base-Base interactions energy: -134.540 where: short stacking energy: -58.614 Base-Backbone interact. energy: -1.312 local terms energy: -71.681078 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -207.826322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833065 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.539 local terms energy: -72.551657 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -195.119827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.119827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.325458 (E_RNA) where: Base-Base interactions energy: -127.313 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.247 local terms energy: -67.765742 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -177.293321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.293321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.295355 (E_RNA) where: Base-Base interactions energy: -115.713 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.059 local terms energy: -61.524179 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -180.503628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.503628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.503628 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.133 local terms energy: -62.468866 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -164.771276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.771276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.771276 (E_RNA) where: Base-Base interactions energy: -115.072 where: short stacking energy: -55.518 Base-Backbone interact. energy: -0.239 local terms energy: -49.460162 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: 0.693 tors. eta vs tors. theta energy: -13.027 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -174.521367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.521367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.530783 (E_RNA) where: Base-Base interactions energy: -117.130 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.022 local terms energy: -57.379230 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -9.971 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -161.521477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.521477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.983598 (E_RNA) where: Base-Base interactions energy: -104.086 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.176 local terms energy: -57.721045 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -130.571518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.571518 (E_RNA) where: Base-Base interactions energy: -81.171 where: short stacking energy: -30.469 Base-Backbone interact. energy: 0.406 local terms energy: -49.806893 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -5.319 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -222.224218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.298227 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -69.541 Base-Backbone interact. energy: -0.047 local terms energy: -61.177069 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -201.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.873389 (E_RNA) where: Base-Base interactions energy: -126.910 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.090 local terms energy: -74.874091 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -206.930062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.930062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.935315 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.002 local terms energy: -72.123937 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -188.824651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.824651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.824651 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.151 local terms energy: -59.964946 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -13.650 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: 476 Temperature: 1.100000 Total energy: -199.405404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.405404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.405404 (E_RNA) where: Base-Base interactions energy: -135.230 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.006 local terms energy: -64.169427 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -14.435 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: 476 Temperature: 1.150000 Total energy: -179.584099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.584099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.604643 (E_RNA) where: Base-Base interactions energy: -118.584 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.094 local terms energy: -60.926941 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -170.452399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.452399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.541389 (E_RNA) where: Base-Base interactions energy: -104.770 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.144 local terms energy: -65.627795 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -149.043199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.043199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.043199 (E_RNA) where: Base-Base interactions energy: -98.235 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.096 local terms energy: -50.711892 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -4.505 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -128.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.659928 (E_RNA) where: Base-Base interactions energy: -73.918 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.051 local terms energy: -54.690064 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -146.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.269140 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.180 local terms energy: -52.436407 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -219.069667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.069667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.127566 (E_RNA) where: Base-Base interactions energy: -147.574 where: short stacking energy: -68.688 Base-Backbone interact. energy: -0.450 local terms energy: -71.103588 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -208.135476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.255230 (E_RNA) where: Base-Base interactions energy: -135.926 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.134 local terms energy: -72.195121 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -201.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.732217 (E_RNA) where: Base-Base interactions energy: -127.581 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.083 local terms energy: -74.067623 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -19.432 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: 477 Temperature: 1.050000 Total energy: -181.998697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.998697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.186455 (E_RNA) where: Base-Base interactions energy: -123.428 where: short stacking energy: -49.005 Base-Backbone interact. energy: -0.162 local terms energy: -58.596368 where: bonds (distance) C4'-P energy: -6.830 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -189.204613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.204613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.204613 (E_RNA) where: Base-Base interactions energy: -124.369 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.033 local terms energy: -64.801894 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -14.331 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: 477 Temperature: 1.150000 Total energy: -183.729093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.729093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.942955 (E_RNA) where: Base-Base interactions energy: -119.439 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.024 local terms energy: -64.479502 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -184.590489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.590489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.626617 (E_RNA) where: Base-Base interactions energy: -117.620 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.258 local terms energy: -66.748244 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -158.005367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.005367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.107696 (E_RNA) where: Base-Base interactions energy: -102.469 where: short stacking energy: -45.650 Base-Backbone interact. energy: 0.112 local terms energy: -55.750423 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -131.116189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.116189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163931 (E_RNA) where: Base-Base interactions energy: -80.421 where: short stacking energy: -41.039 Base-Backbone interact. energy: -0.323 local terms energy: -50.419950 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -143.867962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.867962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.903463 (E_RNA) where: Base-Base interactions energy: -84.605 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.168 local terms energy: -59.129860 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -220.457447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.457447 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.749 local terms energy: -70.686783 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.757 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -215.890882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.890882 (E_RNA) where: Base-Base interactions energy: -144.241 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.025 local terms energy: -71.624153 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -199.766347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.766347 (E_RNA) where: Base-Base interactions energy: -135.749 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.461 local terms energy: -63.555545 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -14.342 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: 478 Temperature: 1.050000 Total energy: -187.632211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.632211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.637886 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.151 local terms energy: -62.127490 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -183.824738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.846276 (E_RNA) where: Base-Base interactions energy: -123.773 where: short stacking energy: -57.224 Base-Backbone interact. energy: -0.254 local terms energy: -59.818938 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -175.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.104768 (E_RNA) where: Base-Base interactions energy: -114.888 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.019 local terms energy: -60.197703 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -178.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623606 (E_RNA) where: Base-Base interactions energy: -117.166 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.004 local terms energy: -61.453601 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -161.391515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.391515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.432677 (E_RNA) where: Base-Base interactions energy: -101.492 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.379 local terms energy: -59.561680 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -140.382649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.382649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.408462 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -41.022 Base-Backbone interact. energy: -1.416 local terms energy: -51.904093 where: bonds (distance) C4'-P energy: -7.541 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -132.484653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.549522 (E_RNA) where: Base-Base interactions energy: -81.578 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.319 local terms energy: -50.652722 where: bonds (distance) C4'-P energy: -4.366 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -216.812377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.117867 (E_RNA) where: Base-Base interactions energy: -143.345 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.077 local terms energy: -73.695755 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -217.985251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.072182 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.201 local terms energy: -66.766079 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -198.994660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.199407 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.470 local terms energy: -66.395105 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -192.654465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.654465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.654465 (E_RNA) where: Base-Base interactions energy: -127.992 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.024 local terms energy: -64.638210 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -12.538 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: 479 Temperature: 1.100000 Total energy: -173.699501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.699501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.719299 (E_RNA) where: Base-Base interactions energy: -114.509 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.278 local terms energy: -58.932281 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -164.480590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.498337 (E_RNA) where: Base-Base interactions energy: -103.328 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.060 local terms energy: -61.110500 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -166.234466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.234466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.305643 (E_RNA) where: Base-Base interactions energy: -114.230 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.089 local terms energy: -51.985974 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -1.252 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -135.579728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.579728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858989 (E_RNA) where: Base-Base interactions energy: -79.525 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.073 local terms energy: -56.407602 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -149.730307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.730307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.021870 (E_RNA) where: Base-Base interactions energy: -99.748 where: short stacking energy: -45.913 Base-Backbone interact. energy: -0.078 local terms energy: -50.195497 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -160.431283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.431283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.528841 (E_RNA) where: Base-Base interactions energy: -112.106 where: short stacking energy: -50.196 Base-Backbone interact. energy: -0.197 local terms energy: -48.225774 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -221.676382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.676382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771304 (E_RNA) where: Base-Base interactions energy: -154.386 where: short stacking energy: -58.013 Base-Backbone interact. energy: 0.563 local terms energy: -67.948262 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -214.979524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.979524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205234 (E_RNA) where: Base-Base interactions energy: -142.060 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.054 local terms energy: -73.091452 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -198.019003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.019003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.019003 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.073 local terms energy: -63.595532 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -211.703986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.882738 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.363 local terms energy: -63.735424 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -188.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.216779 (E_RNA) where: Base-Base interactions energy: -118.108 where: short stacking energy: -50.805 Base-Backbone interact. energy: -0.230 local terms energy: -69.879055 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -165.503547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.503547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.920116 (E_RNA) where: Base-Base interactions energy: -108.507 where: short stacking energy: -44.276 Base-Backbone interact. energy: 0.425 local terms energy: -57.837583 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -170.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.904317 (E_RNA) where: Base-Base interactions energy: -114.494 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.684 local terms energy: -55.725810 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -160.473348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.473348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.473348 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -57.113 Base-Backbone interact. energy: -0.001 local terms energy: -49.968985 where: bonds (distance) C4'-P energy: -6.605 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -12.804 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -139.053378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.053378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.572210 (E_RNA) where: Base-Base interactions energy: -89.382 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.232 local terms energy: -49.958105 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -126.267095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.267095 (E_RNA) where: Base-Base interactions energy: -82.640 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.015 local terms energy: -43.612149 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -1.376 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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -217.791135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.791135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.009395 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.355 local terms energy: -72.222394 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -219.039270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.039270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.097402 (E_RNA) where: Base-Base interactions energy: -155.435 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.064 local terms energy: -63.597746 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -202.369331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.369331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382596 (E_RNA) where: Base-Base interactions energy: -137.310 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.157 local terms energy: -64.915675 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -208.731334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997118 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.359 local terms energy: -71.241865 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -199.841342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.841342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845162 (E_RNA) where: Base-Base interactions energy: -132.319 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.012 local terms energy: -67.514582 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -170.787405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.787405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840399 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.462 local terms energy: -65.355303 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -177.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.404515 (E_RNA) where: Base-Base interactions energy: -116.808 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.227 local terms energy: -60.369980 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -165.426115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.426115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.426115 (E_RNA) where: Base-Base interactions energy: -109.080 where: short stacking energy: -37.756 Base-Backbone interact. energy: 0.390 local terms energy: -56.735932 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -9.493 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -142.006105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.006105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.056761 (E_RNA) where: Base-Base interactions energy: -94.985 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.334 local terms energy: -46.737334 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -133.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.887700 (E_RNA) where: Base-Base interactions energy: -86.930 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.103 local terms energy: -46.854447 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -214.919807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.919807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.007313 (E_RNA) where: Base-Base interactions energy: -148.810 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.260 local terms energy: -65.937305 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -213.522921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.522921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.522921 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.446 local terms energy: -67.312078 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -15.543 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -204.109218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.109218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.109218 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.208 local terms energy: -67.075096 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -16.187 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: 482 Temperature: 1.050000 Total energy: -188.718244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.718244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.958466 (E_RNA) where: Base-Base interactions energy: -119.325 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.000 local terms energy: -69.632839 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -178.778088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.778088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.826479 (E_RNA) where: Base-Base interactions energy: -115.378 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.339 local terms energy: -63.109125 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -174.937854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.937854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.030805 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -59.860 Base-Backbone interact. energy: -0.245 local terms energy: -60.742151 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -183.949196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.949196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.038823 (E_RNA) where: Base-Base interactions energy: -123.910 where: short stacking energy: -54.460 Base-Backbone interact. energy: -0.063 local terms energy: -60.065568 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -172.275265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.275265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.275360 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.027 local terms energy: -63.229388 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -13.084 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -137.540433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.540433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.581585 (E_RNA) where: Base-Base interactions energy: -88.177 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.062 local terms energy: -49.342015 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -6.195 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -155.785943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.785943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857002 (E_RNA) where: Base-Base interactions energy: -105.927 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.510 local terms energy: -49.419142 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: 0.251 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -223.083672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153736 (E_RNA) where: Base-Base interactions energy: -156.652 where: short stacking energy: -59.802 Base-Backbone interact. energy: -0.714 local terms energy: -65.787158 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -211.635325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744379 (E_RNA) where: Base-Base interactions energy: -135.244 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.002 local terms energy: -76.499011 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -204.218291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.218291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.276537 (E_RNA) where: Base-Base interactions energy: -144.987 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.100 local terms energy: -59.189604 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -179.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.646510 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -51.413 Base-Backbone interact. energy: -1.236 local terms energy: -57.292944 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -9.293 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -197.910048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.910048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.910048 (E_RNA) where: Base-Base interactions energy: -129.513 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.336 local terms energy: -68.060655 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -189.290652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.402740 (E_RNA) where: Base-Base interactions energy: -125.351 where: short stacking energy: -57.373 Base-Backbone interact. energy: 1.386 local terms energy: -65.437939 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -166.172980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.172980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.196645 (E_RNA) where: Base-Base interactions energy: -103.811 where: short stacking energy: -49.265 Base-Backbone interact. energy: -0.381 local terms energy: -62.004615 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -150.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.120893 (E_RNA) where: Base-Base interactions energy: -103.280 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.394 local terms energy: -46.447018 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: 1.630 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -143.001647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.001647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.162123 (E_RNA) where: Base-Base interactions energy: -92.477 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.128 local terms energy: -50.557044 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -143.680879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.680879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.743680 (E_RNA) where: Base-Base interactions energy: -88.303 where: short stacking energy: -37.583 Base-Backbone interact. energy: -0.100 local terms energy: -55.340944 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -212.452461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.452461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695316 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.292 local terms energy: -73.756375 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -211.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696162 (E_RNA) where: Base-Base interactions energy: -151.645 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.362 local terms energy: -59.689711 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -199.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597098 (E_RNA) where: Base-Base interactions energy: -124.796 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.115 local terms energy: -74.685509 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -178.543357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.543357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.721171 (E_RNA) where: Base-Base interactions energy: -112.673 where: short stacking energy: -48.137 Base-Backbone interact. energy: -0.320 local terms energy: -65.728312 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -166.104671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.104671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.348160 (E_RNA) where: Base-Base interactions energy: -104.248 where: short stacking energy: -47.930 Base-Backbone interact. energy: -0.036 local terms energy: -62.063988 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -186.788968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.788968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.808026 (E_RNA) where: Base-Base interactions energy: -123.141 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.194 local terms energy: -63.472886 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -159.768182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.768182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.826430 (E_RNA) where: Base-Base interactions energy: -108.626 where: short stacking energy: -37.581 Base-Backbone interact. energy: 1.174 local terms energy: -52.374842 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -158.546239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.637206 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.184 local terms energy: -51.578297 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -152.352165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.352165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.671353 (E_RNA) where: Base-Base interactions energy: -95.048 where: short stacking energy: -45.199 Base-Backbone interact. energy: -0.126 local terms energy: -57.496773 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -141.413485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.413485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.416400 (E_RNA) where: Base-Base interactions energy: -96.090 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.200 local terms energy: -45.126350 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -211.051834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.051834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.051834 (E_RNA) where: Base-Base interactions energy: -138.650 where: short stacking energy: -68.111 Base-Backbone interact. energy: -0.005 local terms energy: -72.396447 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -215.039055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.039055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039055 (E_RNA) where: Base-Base interactions energy: -145.927 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.071 local terms energy: -69.041024 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -197.722180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.722180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.803248 (E_RNA) where: Base-Base interactions energy: -125.458 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.015 local terms energy: -72.330165 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -183.189403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.189403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.211027 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -49.755 Base-Backbone interact. energy: 0.147 local terms energy: -57.803230 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -180.852053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.852053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.992414 (E_RNA) where: Base-Base interactions energy: -115.642 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.041 local terms energy: -65.309377 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -195.006747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027045 (E_RNA) where: Base-Base interactions energy: -123.546 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.102 local terms energy: -71.378979 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -161.621728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.621728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.717749 (E_RNA) where: Base-Base interactions energy: -107.482 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.440 local terms energy: -53.795490 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -159.486589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.486589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.486589 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -52.110 Base-Backbone interact. energy: 0.331 local terms energy: -56.275658 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -10.853 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -150.914322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.914322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.203129 (E_RNA) where: Base-Base interactions energy: -97.123 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.136 local terms energy: -53.943926 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -143.937907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.937907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.937907 (E_RNA) where: Base-Base interactions energy: -94.742 where: short stacking energy: -40.451 Base-Backbone interact. energy: 0.416 local terms energy: -49.611548 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.568 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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -217.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.059790 (E_RNA) where: Base-Base interactions energy: -146.195 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.214 local terms energy: -70.650295 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -214.483723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.520365 (E_RNA) where: Base-Base interactions energy: -142.881 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.073 local terms energy: -71.566172 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -213.209217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.214344 (E_RNA) where: Base-Base interactions energy: -148.382 where: short stacking energy: -60.126 Base-Backbone interact. energy: -1.014 local terms energy: -63.819144 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -184.540104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.540104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.629228 (E_RNA) where: Base-Base interactions energy: -127.731 where: short stacking energy: -52.841 Base-Backbone interact. energy: -0.196 local terms energy: -56.702753 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -184.030190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.030190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119111 (E_RNA) where: Base-Base interactions energy: -124.862 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.023 local terms energy: -59.234537 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -174.516335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.516335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.516335 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.141 local terms energy: -56.931881 where: bonds (distance) C4'-P energy: -7.299 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -168.807882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.807882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.872083 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -51.284 Base-Backbone interact. energy: 0.198 local terms energy: -61.697030 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -166.037030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.037030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.055563 (E_RNA) where: Base-Base interactions energy: -114.335 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.421 local terms energy: -51.299091 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -162.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.805174 (E_RNA) where: Base-Base interactions energy: -107.119 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.020 local terms energy: -55.666299 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -132.635279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.635279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.815621 (E_RNA) where: Base-Base interactions energy: -78.908 where: short stacking energy: -41.096 Base-Backbone interact. energy: -0.051 local terms energy: -53.856458 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -203.679816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.679816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.694925 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -54.828 Base-Backbone interact. energy: -0.002 local terms energy: -69.043740 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -211.425966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.425966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470046 (E_RNA) where: Base-Base interactions energy: -142.930 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.092 local terms energy: -68.447629 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -211.360435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360435 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.021 local terms energy: -68.722245 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -20.596 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: 487 Temperature: 1.050000 Total energy: -189.719860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.719860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.805373 (E_RNA) where: Base-Base interactions energy: -128.754 where: short stacking energy: -54.016 Base-Backbone interact. energy: 0.106 local terms energy: -61.157952 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -175.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433475 (E_RNA) where: Base-Base interactions energy: -112.720 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.066 local terms energy: -62.647233 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -12.643 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: 487 Temperature: 1.150000 Total energy: -169.546822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.546822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.634216 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.158 local terms energy: -62.226153 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -162.541707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.541707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.547255 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.271 local terms energy: -53.328197 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -166.165318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175010 (E_RNA) where: Base-Base interactions energy: -115.097 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.110 local terms energy: -50.968486 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -165.067721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.067721 (E_RNA) where: Base-Base interactions energy: -104.957 where: short stacking energy: -46.350 Base-Backbone interact. energy: -1.492 local terms energy: -58.618188 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -154.773382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.773382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.803398 (E_RNA) where: Base-Base interactions energy: -102.799 where: short stacking energy: -44.646 Base-Backbone interact. energy: -0.212 local terms energy: -51.792523 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -212.984540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.984540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990958 (E_RNA) where: Base-Base interactions energy: -147.107 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.328 local terms energy: -65.556366 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -206.973753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.973753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.070995 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.041 local terms energy: -65.434122 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -202.785764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.785764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.965324 (E_RNA) where: Base-Base interactions energy: -140.441 where: short stacking energy: -57.100 Base-Backbone interact. energy: -0.109 local terms energy: -62.414975 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -205.037145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037145 (E_RNA) where: Base-Base interactions energy: -133.470 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.000 local terms energy: -71.567227 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -18.300 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: 488 Temperature: 1.100000 Total energy: -180.592799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.645213 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.790 local terms energy: -60.428475 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -179.283458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.283458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.441256 (E_RNA) where: Base-Base interactions energy: -122.367 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.615 local terms energy: -56.459259 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -158.165525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.165525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.165525 (E_RNA) where: Base-Base interactions energy: -105.016 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.625 local terms energy: -52.524839 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.377 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -172.095651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.095651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.103623 (E_RNA) where: Base-Base interactions energy: -108.557 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.131 local terms energy: -63.415426 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -147.677251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.677251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.712066 (E_RNA) where: Base-Base interactions energy: -106.412 where: short stacking energy: -40.887 Base-Backbone interact. energy: -0.359 local terms energy: -40.941103 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -138.765961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.765961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.854209 (E_RNA) where: Base-Base interactions energy: -98.523 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.005 local terms energy: -40.325649 where: bonds (distance) C4'-P energy: -4.700 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -214.289145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.289145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.289145 (E_RNA) where: Base-Base interactions energy: -142.348 where: short stacking energy: -60.699 Base-Backbone interact. energy: -0.220 local terms energy: -71.721529 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -224.270384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.277183 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.166 local terms energy: -71.573386 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -190.824234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.824234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.060428 (E_RNA) where: Base-Base interactions energy: -126.527 where: short stacking energy: -51.588 Base-Backbone interact. energy: -0.324 local terms energy: -64.208811 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -182.597156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.597156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.635895 (E_RNA) where: Base-Base interactions energy: -118.525 where: short stacking energy: -55.177 Base-Backbone interact. energy: -0.203 local terms energy: -63.908014 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -180.989885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.010684 (E_RNA) where: Base-Base interactions energy: -116.566 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.809 local terms energy: -63.635595 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -142.030142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.030142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.030142 (E_RNA) where: Base-Base interactions energy: -83.722 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.033 local terms energy: -58.274998 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -170.790269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.790269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790269 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.088 local terms energy: -56.988025 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -13.900 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -165.803844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.803844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.953556 (E_RNA) where: Base-Base interactions energy: -108.830 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.000 local terms energy: -57.123776 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -158.838953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.838953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.933830 (E_RNA) where: Base-Base interactions energy: -104.387 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.082 local terms energy: -54.464939 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -140.213847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.213847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.370162 (E_RNA) where: Base-Base interactions energy: -83.777 where: short stacking energy: -43.381 Base-Backbone interact. energy: -0.227 local terms energy: -56.366482 where: bonds (distance) C4'-P energy: -4.565 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -200.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.974051 (E_RNA) where: Base-Base interactions energy: -134.359 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.595 local terms energy: -66.020201 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -204.028943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.028943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.042418 (E_RNA) where: Base-Base interactions energy: -133.428 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.299 local terms energy: -70.316022 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -206.921308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.921308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.921308 (E_RNA) where: Base-Base interactions energy: -136.671 where: short stacking energy: -60.972 Base-Backbone interact. energy: -0.015 local terms energy: -70.235402 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -18.430 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: 490 Temperature: 1.050000 Total energy: -182.049997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.049997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.049997 (E_RNA) where: Base-Base interactions energy: -119.018 where: short stacking energy: -56.189 Base-Backbone interact. energy: 0.112 local terms energy: -63.144726 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -10.098 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: 490 Temperature: 1.100000 Total energy: -164.390734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.390734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.488597 (E_RNA) where: Base-Base interactions energy: -101.804 where: short stacking energy: -48.315 Base-Backbone interact. energy: -0.132 local terms energy: -62.552430 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -163.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.880778 (E_RNA) where: Base-Base interactions energy: -104.739 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.208 local terms energy: -58.933140 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -183.581300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.666258 (E_RNA) where: Base-Base interactions energy: -126.023 where: short stacking energy: -43.010 Base-Backbone interact. energy: -0.157 local terms energy: -57.486459 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -161.199297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.199297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.199297 (E_RNA) where: Base-Base interactions energy: -101.871 where: short stacking energy: -47.836 Base-Backbone interact. energy: -0.594 local terms energy: -58.733948 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -136.654161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.654161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.654161 (E_RNA) where: Base-Base interactions energy: -86.015 where: short stacking energy: -32.004 Base-Backbone interact. energy: -0.493 local terms energy: -50.146291 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -141.237847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.287390 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.096 local terms energy: -62.074436 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -203.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.590975 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -58.019 Base-Backbone interact. energy: -0.012 local terms energy: -71.366578 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -12.748 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -211.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.937131 (E_RNA) where: Base-Base interactions energy: -145.942 where: short stacking energy: -66.268 Base-Backbone interact. energy: -0.112 local terms energy: -65.882725 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -201.712742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.712742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.712742 (E_RNA) where: Base-Base interactions energy: -140.169 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.026 local terms energy: -61.517369 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -12.409 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: 491 Temperature: 1.050000 Total energy: -186.148632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.148632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.197648 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -58.427 Base-Backbone interact. energy: 1.959 local terms energy: -63.459884 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -183.136901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.136901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.152807 (E_RNA) where: Base-Base interactions energy: -123.506 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.165 local terms energy: -59.482477 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -177.078346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.214364 (E_RNA) where: Base-Base interactions energy: -120.475 where: short stacking energy: -47.485 Base-Backbone interact. energy: -0.231 local terms energy: -56.508891 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -5.656 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -175.115369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.189098 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -48.927 Base-Backbone interact. energy: -0.096 local terms energy: -60.586646 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -142.920833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.949601 (E_RNA) where: Base-Base interactions energy: -94.398 where: short stacking energy: -40.707 Base-Backbone interact. energy: 0.853 local terms energy: -49.405252 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -170.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.987044 (E_RNA) where: Base-Base interactions energy: -117.296 where: short stacking energy: -45.010 Base-Backbone interact. energy: -0.054 local terms energy: -53.636877 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -153.345178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.345178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438392 (E_RNA) where: Base-Base interactions energy: -96.344 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.024 local terms energy: -57.070277 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -210.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.790577 (E_RNA) where: Base-Base interactions energy: -135.389 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.618 local terms energy: -74.784296 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -217.101973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.165233 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.163 local terms energy: -64.525195 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -202.037601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.037601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.080030 (E_RNA) where: Base-Base interactions energy: -135.409 where: short stacking energy: -52.663 Base-Backbone interact. energy: -1.082 local terms energy: -65.588892 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -190.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.184711 (E_RNA) where: Base-Base interactions energy: -123.567 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.093 local terms energy: -67.524881 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -182.397052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.397052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.397052 (E_RNA) where: Base-Base interactions energy: -118.942 where: short stacking energy: -62.887 Base-Backbone interact. energy: 0.336 local terms energy: -63.790905 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -19.534 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: 492 Temperature: 1.150000 Total energy: -183.135251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.135251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.172911 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.063 local terms energy: -63.176412 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -167.051644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.051644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.051644 (E_RNA) where: Base-Base interactions energy: -115.049 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.111 local terms energy: -51.891783 where: bonds (distance) C4'-P energy: -5.819 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -12.525 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -135.166742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.166742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.167918 (E_RNA) where: Base-Base interactions energy: -86.169 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.005 local terms energy: -48.993187 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -158.646485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.646485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.783606 (E_RNA) where: Base-Base interactions energy: -105.271 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.085 local terms energy: -53.427435 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -157.232405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.232405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.232405 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -38.677 Base-Backbone interact. energy: 0.488 local terms energy: -59.542598 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -8.669 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: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -206.741892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.741892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741892 (E_RNA) where: Base-Base interactions energy: -138.926 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.033 local terms energy: -67.783056 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -206.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.299593 (E_RNA) where: Base-Base interactions energy: -138.392 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.155 local terms energy: -67.752443 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -208.218003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.218003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.265656 (E_RNA) where: Base-Base interactions energy: -140.871 where: short stacking energy: -66.485 Base-Backbone interact. energy: -0.182 local terms energy: -67.212422 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -184.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.014182 (E_RNA) where: Base-Base interactions energy: -116.417 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.018 local terms energy: -68.579297 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -184.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725166 (E_RNA) where: Base-Base interactions energy: -115.924 where: short stacking energy: -49.847 Base-Backbone interact. energy: -0.058 local terms energy: -68.743050 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -184.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.822324 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.181 local terms energy: -60.044109 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -192.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.831903 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -58.649 Base-Backbone interact. energy: 0.116 local terms energy: -61.956021 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -169.985291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.985291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.189768 (E_RNA) where: Base-Base interactions energy: -110.529 where: short stacking energy: -44.613 Base-Backbone interact. energy: 1.944 local terms energy: -61.604151 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -137.085723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.085723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.345377 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.387 local terms energy: -47.702396 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -160.164152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.423702 (E_RNA) where: Base-Base interactions energy: -103.472 where: short stacking energy: -44.940 Base-Backbone interact. energy: 1.214 local terms energy: -58.165351 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -209.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.645000 (E_RNA) where: Base-Base interactions energy: -138.802 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.082 local terms energy: -70.760902 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -197.139763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.139763 (E_RNA) where: Base-Base interactions energy: -127.252 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.095 local terms energy: -69.792565 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -18.689 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: 494 Temperature: 1.000000 Total energy: -195.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736714 (E_RNA) where: Base-Base interactions energy: -132.567 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.262 local terms energy: -62.907084 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -7.050 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -14.984 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: 494 Temperature: 1.050000 Total energy: -208.950075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.950075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.447558 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.132 local terms energy: -68.211862 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -190.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.860624 (E_RNA) where: Base-Base interactions energy: -132.749 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.091 local terms energy: -58.020910 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -179.557315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.557315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.913919 (E_RNA) where: Base-Base interactions energy: -124.807 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.034 local terms energy: -55.072885 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -146.137407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.137407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137407 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -35.718 Base-Backbone interact. energy: -0.047 local terms energy: -62.963569 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -9.067 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -156.608246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.608246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.652501 (E_RNA) where: Base-Base interactions energy: -110.972 where: short stacking energy: -48.202 Base-Backbone interact. energy: 0.570 local terms energy: -46.250389 where: bonds (distance) C4'-P energy: -8.250 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -134.349323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.349323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.349323 (E_RNA) where: Base-Base interactions energy: -79.641 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.041 local terms energy: -54.666664 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -148.433411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.433411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.433411 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.323 local terms energy: -50.143321 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -6.175 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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -208.267463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.267463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.372875 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.093 local terms energy: -64.813887 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -204.859141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.859141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185326 (E_RNA) where: Base-Base interactions energy: -135.234 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.004 local terms energy: -69.947863 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -197.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.173554 (E_RNA) where: Base-Base interactions energy: -130.726 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.070 local terms energy: -66.377550 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -204.831744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.831744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.155333 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -55.963 Base-Backbone interact. energy: -0.051 local terms energy: -62.888210 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -203.160975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.160975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.346027 (E_RNA) where: Base-Base interactions energy: -137.677 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.703 local terms energy: -65.965670 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -171.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.770738 (E_RNA) where: Base-Base interactions energy: -111.476 where: short stacking energy: -48.420 Base-Backbone interact. energy: -0.238 local terms energy: -60.057024 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -150.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.768376 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -46.462 Base-Backbone interact. energy: -0.310 local terms energy: -48.885793 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -164.676069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.676069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.803132 (E_RNA) where: Base-Base interactions energy: -103.170 where: short stacking energy: -47.018 Base-Backbone interact. energy: 0.208 local terms energy: -61.841854 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -148.721589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.721589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.823799 (E_RNA) where: Base-Base interactions energy: -96.553 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.027 local terms energy: -52.243814 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -142.830132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858864 (E_RNA) where: Base-Base interactions energy: -85.965 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.201 local terms energy: -56.692704 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -210.381653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.381653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.381653 (E_RNA) where: Base-Base interactions energy: -139.436 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.012 local terms energy: -70.933786 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -197.643962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.643962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.696473 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.062 local terms energy: -61.260693 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -199.791412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.107677 (E_RNA) where: Base-Base interactions energy: -127.897 where: short stacking energy: -56.504 Base-Backbone interact. energy: -0.071 local terms energy: -72.138916 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -198.519810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740057 (E_RNA) where: Base-Base interactions energy: -131.342 where: short stacking energy: -52.354 Base-Backbone interact. energy: -0.088 local terms energy: -67.310874 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -185.900461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.900461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.994936 (E_RNA) where: Base-Base interactions energy: -122.000 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.270 local terms energy: -63.725245 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -175.247887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.247887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.879360 (E_RNA) where: Base-Base interactions energy: -118.618 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.380 local terms energy: -56.882171 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -161.158031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.158031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.176137 (E_RNA) where: Base-Base interactions energy: -111.850 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.107 local terms energy: -49.219082 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -9.615 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -166.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.426503 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.012 local terms energy: -59.013037 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -136.203088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.203088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.481589 (E_RNA) where: Base-Base interactions energy: -85.642 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.114 local terms energy: -50.725434 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -140.126499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.126499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.223270 (E_RNA) where: Base-Base interactions energy: -81.051 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.772 local terms energy: -58.400913 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -208.638065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.641308 (E_RNA) where: Base-Base interactions energy: -135.184 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.023 local terms energy: -73.434537 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -198.060758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.060758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.855453 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.747 local terms energy: -66.064678 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -202.612139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.612139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.649889 (E_RNA) where: Base-Base interactions energy: -141.159 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.168 local terms energy: -61.322360 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -192.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741125 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -57.301 Base-Backbone interact. energy: 3.614 local terms energy: -62.051260 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -190.201044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.201044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.661854 (E_RNA) where: Base-Base interactions energy: -127.419 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.057 local terms energy: -63.185492 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -176.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.255052 (E_RNA) where: Base-Base interactions energy: -115.853 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.219 local terms energy: -61.183161 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -157.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.345279 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.035 local terms energy: -54.453977 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -156.663091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.663091 (E_RNA) where: Base-Base interactions energy: -102.457 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.129 local terms energy: -54.077426 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -8.186 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: 497 Temperature: 1.300000 Total energy: -130.680235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.680235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.693640 (E_RNA) where: Base-Base interactions energy: -79.943 where: short stacking energy: -38.372 Base-Backbone interact. energy: -1.033 local terms energy: -49.717716 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -145.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.734496 (E_RNA) where: Base-Base interactions energy: -98.676 where: short stacking energy: -37.688 Base-Backbone interact. energy: -0.224 local terms energy: -46.834323 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -204.899651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.899651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.922777 (E_RNA) where: Base-Base interactions energy: -134.167 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.087 local terms energy: -70.669341 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -208.250590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.250590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377985 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.042 local terms energy: -71.603372 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -196.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.843635 (E_RNA) where: Base-Base interactions energy: -140.923 where: short stacking energy: -51.453 Base-Backbone interact. energy: 1.313 local terms energy: -57.233979 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -195.249553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.249553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.279709 (E_RNA) where: Base-Base interactions energy: -126.967 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.164 local terms energy: -68.149250 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -185.927551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.927551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.018416 (E_RNA) where: Base-Base interactions energy: -120.674 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.103 local terms energy: -65.242063 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -183.989263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.989263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.989263 (E_RNA) where: Base-Base interactions energy: -118.084 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.317 local terms energy: -65.588582 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -12.547 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: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -171.424630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.486817 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -45.729 Base-Backbone interact. energy: -0.027 local terms energy: -59.542456 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -182.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.797324 (E_RNA) where: Base-Base interactions energy: -123.555 where: short stacking energy: -48.881 Base-Backbone interact. energy: -0.041 local terms energy: -59.201714 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -133.704357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.704357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.714310 (E_RNA) where: Base-Base interactions energy: -84.594 where: short stacking energy: -38.702 Base-Backbone interact. energy: -1.000 local terms energy: -48.119597 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -151.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.968687 (E_RNA) where: Base-Base interactions energy: -94.487 where: short stacking energy: -39.436 Base-Backbone interact. energy: -0.322 local terms energy: -57.159878 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -9.083 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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -209.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.728118 (E_RNA) where: Base-Base interactions energy: -139.130 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.231 local terms energy: -70.366763 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -211.723550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.723550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.952124 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -59.954 Base-Backbone interact. energy: 1.347 local terms energy: -67.660838 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -202.741976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.991376 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.036 local terms energy: -66.893437 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -206.133437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.133437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.171835 (E_RNA) where: Base-Base interactions energy: -140.465 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.202 local terms energy: -65.505216 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -198.971830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.980646 (E_RNA) where: Base-Base interactions energy: -140.055 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.246 local terms energy: -58.678953 where: bonds (distance) C4'-P energy: -6.796 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -172.283835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.283835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.318423 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.392 local terms energy: -54.623343 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -167.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.363995 (E_RNA) where: Base-Base interactions energy: -114.813 where: short stacking energy: -41.945 Base-Backbone interact. energy: -0.299 local terms energy: -52.251147 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -156.904047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.904047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.151956 (E_RNA) where: Base-Base interactions energy: -105.706 where: short stacking energy: -41.275 Base-Backbone interact. energy: -0.483 local terms energy: -50.962856 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -149.370838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.379067 (E_RNA) where: Base-Base interactions energy: -97.253 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.800 local terms energy: -51.325613 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -155.425438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.425438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.541524 (E_RNA) where: Base-Base interactions energy: -106.295 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.051 local terms energy: -49.195846 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -205.321148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.401176 (E_RNA) where: Base-Base interactions energy: -128.577 where: short stacking energy: -64.702 Base-Backbone interact. energy: 0.030 local terms energy: -76.854801 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -207.353759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.353759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.546475 (E_RNA) where: Base-Base interactions energy: -136.571 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.002 local terms energy: -70.974158 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -198.175038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.175038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.261676 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.259 local terms energy: -51.433289 where: bonds (distance) C4'-P energy: -4.592 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -198.599198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599198 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -59.874 Base-Backbone interact. energy: 0.007 local terms energy: -59.486279 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -194.240970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.240970 (E_RNA) where: Base-Base interactions energy: -126.989 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.022 local terms energy: -67.230065 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -20.112 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -172.680688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680688 (E_RNA) where: Base-Base interactions energy: -104.155 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.341 local terms energy: -68.184656 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -174.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.125805 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -48.109 Base-Backbone interact. energy: -1.355 local terms energy: -62.621401 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -13.299 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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -156.785163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.982578 (E_RNA) where: Base-Base interactions energy: -101.330 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.209 local terms energy: -55.443550 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -149.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.801670 (E_RNA) where: Base-Base interactions energy: -97.064 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.133 local terms energy: -52.605311 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -146.418349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497605 (E_RNA) where: Base-Base interactions energy: -100.531 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.239 local terms energy: -45.727615 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -213.112730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.186274 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -63.828 Base-Backbone interact. energy: -0.050 local terms energy: -77.802443 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -204.529421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.529421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085110 (E_RNA) where: Base-Base interactions energy: -133.129 where: short stacking energy: -60.000 Base-Backbone interact. energy: 0.047 local terms energy: -72.002765 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -188.739508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.739508 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.242 local terms energy: -60.846842 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -184.996145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.996145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.034430 (E_RNA) where: Base-Base interactions energy: -125.460 where: short stacking energy: -51.802 Base-Backbone interact. energy: 0.188 local terms energy: -59.762429 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -193.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.384929 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -55.289 Base-Backbone interact. energy: 0.453 local terms energy: -66.527625 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -174.209301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.209301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209301 (E_RNA) where: Base-Base interactions energy: -110.214 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.311 local terms energy: -63.684272 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -166.814197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.914134 (E_RNA) where: Base-Base interactions energy: -118.196 where: short stacking energy: -48.251 Base-Backbone interact. energy: 0.208 local terms energy: -48.925877 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -158.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.566125 (E_RNA) where: Base-Base interactions energy: -101.618 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.317 local terms energy: -56.631470 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -152.755257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.755257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883792 (E_RNA) where: Base-Base interactions energy: -96.663 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.001 local terms energy: -56.219969 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -141.772622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.772622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.900942 (E_RNA) where: Base-Base interactions energy: -90.609 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.036 local terms energy: -51.255453 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14064189 moves confirmed later: 16454950 all moves confirmed: 30519139 percent of confirmed moves: 3.814892 current total energy: -187.927902 recalc. total energy: -187.927902 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14136362 moves confirmed later: 16524449 all moves confirmed: 30660811 percent of confirmed moves: 3.832601 current total energy: -165.331022 recalc. total energy: -165.331022 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14152729 moves confirmed later: 16562355 all moves confirmed: 30715084 percent of confirmed moves: 3.839386 current total energy: -157.672191 recalc. total energy: -157.672191 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13601635 moves confirmed later: 15827740 all moves confirmed: 29429375 percent of confirmed moves: 3.678672 current total energy: -153.209507 recalc. total energy: -153.209507 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14966460 moves confirmed later: 17640154 all moves confirmed: 32606614 percent of confirmed moves: 4.075827 current total energy: -117.912074 recalc. total energy: -117.912074 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15026475 moves confirmed later: 17737070 all moves confirmed: 32763545 percent of confirmed moves: 4.095443 current total energy: -113.068726 recalc. total energy: -113.068726 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13804362 moves confirmed later: 16089564 all moves confirmed: 29893926 percent of confirmed moves: 3.736741 current total energy: -124.574549 recalc. total energy: -124.574549 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13905129 moves confirmed later: 16240270 all moves confirmed: 30145399 percent of confirmed moves: 3.768175 current total energy: -105.364282 recalc. total energy: -105.364282 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14350365 moves confirmed later: 16804973 all moves confirmed: 31155338 percent of confirmed moves: 3.894417 current total energy: -91.375486 recalc. total energy: -91.375486 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13727378 moves confirmed later: 15962711 all moves confirmed: 29690089 percent of confirmed moves: 3.711261 current total energy: -109.277271 recalc. total energy: -109.277271 out arg RESULTS//1/ReRNA1-c44d8333_01 Time of doing 8000000 iterations: 2032.741 seconds