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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-214-3p-dca4d5c8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-214-3p-dca4d5c8/inputs/seq.fa: 1 curr_seq: _ACAGCAGGCACAGACAGGCAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACAGCAGGCACAGACAGGCAGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((........))..._ nucl1: 8, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 7, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 18 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. 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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. 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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. 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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_DIST_RNA) chem. 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: -26.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.066256 (E_RNA) where: Base-Base interactions energy: -1.191 where: short stacking energy: -1.191 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 56.648 (S_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: -156.478722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.199628 (E_RNA) where: Base-Base interactions energy: -87.702 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.016 local terms energy: -70.481906 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 1.721 (S_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: -147.794899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.794899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.530314 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -51.247 Base-Backbone interact. energy: -0.158 local terms energy: -64.706728 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -162.174100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.174100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179826 (E_RNA) where: Base-Base interactions energy: -94.060 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.115 local terms energy: -68.005228 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -8.577 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -172.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.498639 (E_RNA) where: Base-Base interactions energy: -103.247 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.087 local terms energy: -69.164703 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -132.948784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.948784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.976895 (E_RNA) where: Base-Base interactions energy: -76.613 where: short stacking energy: -42.988 Base-Backbone interact. energy: -0.078 local terms energy: -56.286039 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -5.828 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -144.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.914248 (E_RNA) where: Base-Base interactions energy: -83.765 where: short stacking energy: -39.739 Base-Backbone interact. energy: 1.428 local terms energy: -62.577219 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.781 (S_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: -129.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.201879 (E_RNA) where: Base-Base interactions energy: -76.397 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.533 local terms energy: -52.271263 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -3.441 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -132.499265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.499265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.509226 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -42.515 Base-Backbone interact. energy: -0.634 local terms energy: -55.024708 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -1.920 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: 2 Temperature: 1.300000 Total energy: -94.626665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.626665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450603 (E_RNA) where: Base-Base interactions energy: -46.498 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.319 local terms energy: -52.632708 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -91.806343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.806343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.279681 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -18.996 Base-Backbone interact. energy: -0.134 local terms energy: -54.952540 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: 0.291 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -180.000357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.000357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.305118 (E_RNA) where: Base-Base interactions energy: -108.389 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.155 local terms energy: -71.760986 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -10.016 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -188.564656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.564656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.564656 (E_RNA) where: Base-Base interactions energy: -121.330 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.611 local terms energy: -66.623518 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: -0.000 (S_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: -153.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.901280 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -55.773 Base-Backbone interact. energy: -0.262 local terms energy: -66.634276 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -11.378 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -206.302189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.302189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.302189 (E_RNA) where: Base-Base interactions energy: -133.324 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.056 local terms energy: -72.922552 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -149.031692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.031692 (E_RNA) where: Base-Base interactions energy: -87.599 where: short stacking energy: -44.524 Base-Backbone interact. energy: 1.140 local terms energy: -62.572594 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -132.130196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.130196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.168844 (E_RNA) where: Base-Base interactions energy: -78.153 where: short stacking energy: -32.795 Base-Backbone interact. energy: -0.164 local terms energy: -53.852237 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -5.377 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: 3 Temperature: 1.200000 Total energy: -127.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.992575 (E_RNA) where: Base-Base interactions energy: -70.287 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.182 local terms energy: -57.523412 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -5.991 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -137.684047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.684047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.686846 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.152 local terms energy: -59.631902 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -6.529 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: 3 Temperature: 1.300000 Total energy: -118.854072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.854072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.232009 (E_RNA) where: Base-Base interactions energy: -63.297 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.185 local terms energy: -55.750484 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -6.286 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -106.409249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641447 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.133 local terms energy: -49.825440 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: 0.108 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -205.903321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.903321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.903321 (E_RNA) where: Base-Base interactions energy: -134.730 where: short stacking energy: -67.983 Base-Backbone interact. energy: 0.262 local terms energy: -71.435455 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -14.036 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -168.482280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.482280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.926920 (E_RNA) where: Base-Base interactions energy: -103.188 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.006 local terms energy: -66.733019 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. 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: -207.813623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.813623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.843170 (E_RNA) where: Base-Base interactions energy: -131.848 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.003 local terms energy: -75.992314 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.965 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -154.212177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.212177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.112632 (E_RNA) where: Base-Base interactions energy: -93.625 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.127 local terms energy: -63.360368 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -164.696970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.696970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.280853 (E_RNA) where: Base-Base interactions energy: -109.985 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.272 local terms energy: -55.024078 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -6.970 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -156.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.701779 (E_RNA) where: Base-Base interactions energy: -96.817 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.017 local terms energy: -59.868017 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -12.986 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -142.032397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.032397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.158694 (E_RNA) where: Base-Base interactions energy: -82.651 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.183 local terms energy: -59.324687 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -7.010 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -151.095270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.095270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.236388 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.044 local terms energy: -66.354192 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -11.116 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -123.584514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620564 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.232 local terms energy: -55.456981 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -2.235 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: 4 Temperature: 1.350000 Total energy: -109.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.749507 (E_RNA) where: Base-Base interactions energy: -59.697 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.111 local terms energy: -49.941841 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -2.622 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: 5 Temperature: 0.900000 Total energy: -207.618231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.618231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.618231 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -68.353 Base-Backbone interact. energy: -0.211 local terms energy: -70.381213 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -17.799 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -215.916383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.916383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952810 (E_RNA) where: Base-Base interactions energy: -137.230 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.025 local terms energy: -78.698557 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -21.588 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -176.195299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220764 (E_RNA) where: Base-Base interactions energy: -107.416 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.108 local terms energy: -69.696657 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -201.645237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.645237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.375381 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.027 local terms energy: -71.701648 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 1.730 (S_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: -130.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.008787 (E_RNA) where: Base-Base interactions energy: -78.871 where: short stacking energy: -44.261 Base-Backbone interact. energy: -0.797 local terms energy: -53.341165 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -155.626167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.626167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.652837 (E_RNA) where: Base-Base interactions energy: -87.377 where: short stacking energy: -48.997 Base-Backbone interact. energy: -0.079 local terms energy: -68.197544 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -8.680 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: 5 Temperature: 1.200000 Total energy: -178.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.794410 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -44.412 Base-Backbone interact. energy: 0.257 local terms energy: -65.093030 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -12.523 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -123.328232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.612956 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.496 local terms energy: -52.498513 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -1.761 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -135.792149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.792149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.817019 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.092 local terms energy: -57.581099 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -9.542 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: 5 Temperature: 1.350000 Total energy: -119.285319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.285319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.324122 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -37.547 Base-Backbone interact. energy: 0.455 local terms energy: -48.042365 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -3.216 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -209.778075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.778075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.782659 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.113 local terms energy: -70.977311 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -18.378 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -193.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.754984 (E_RNA) where: Base-Base interactions energy: -122.129 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.895 local terms energy: -70.731276 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -8.657 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -215.177350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.184944 (E_RNA) where: Base-Base interactions energy: -138.909 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.404 local terms energy: -75.871637 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -17.519 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -178.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.967262 (E_RNA) where: Base-Base interactions energy: -123.943 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.523 local terms energy: -56.502037 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -178.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.339232 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.002 local terms energy: -64.973096 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -18.364 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: 6 Temperature: 1.150000 Total energy: -123.935308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.935308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.733497 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.267 local terms energy: -55.763267 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -150.394946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.439250 (E_RNA) where: Base-Base interactions energy: -100.878 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.004 local terms energy: -49.557426 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -11.117 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -143.579058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.579058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.641936 (E_RNA) where: Base-Base interactions energy: -74.681 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.205 local terms energy: -68.755416 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -10.900 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -130.475390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.475390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.607755 (E_RNA) where: Base-Base interactions energy: -84.478 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.185 local terms energy: -45.945232 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -5.184 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -137.288843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.288843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.288843 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -42.054 Base-Backbone interact. energy: -0.344 local terms energy: -57.179972 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -231.498268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506999 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.040 local terms energy: -79.104816 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -233.773555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.773555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773555 (E_RNA) where: Base-Base interactions energy: -160.523 where: short stacking energy: -65.691 Base-Backbone interact. energy: -0.246 local terms energy: -73.004587 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -196.417533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.417533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.431002 (E_RNA) where: Base-Base interactions energy: -130.988 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.246 local terms energy: -65.197017 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -15.050 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -172.467233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.467233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.506548 (E_RNA) where: Base-Base interactions energy: -108.680 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.375 local terms energy: -63.451394 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -9.728 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: 7 Temperature: 1.100000 Total energy: -180.440151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.440151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.123113 (E_RNA) where: Base-Base interactions energy: -120.646 where: short stacking energy: -61.782 Base-Backbone interact. energy: 1.122 local terms energy: -62.599077 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -162.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.436371 (E_RNA) where: Base-Base interactions energy: -95.528 where: short stacking energy: -48.453 Base-Backbone interact. energy: 1.288 local terms energy: -68.196288 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -112.922049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.922049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.840551 (E_RNA) where: Base-Base interactions energy: -55.005 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.155 local terms energy: -59.680819 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -162.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.612070 (E_RNA) where: Base-Base interactions energy: -102.690 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.725 local terms energy: -59.197281 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -12.064 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -148.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.448938 (E_RNA) where: Base-Base interactions energy: -92.709 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.107 local terms energy: -55.632640 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -8.358 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: 7 Temperature: 1.350000 Total energy: -124.409626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.409626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.144422 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -36.103 Base-Backbone interact. energy: -0.612 local terms energy: -57.939638 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -228.173752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224308 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -67.155 Base-Backbone interact. energy: 0.386 local terms energy: -76.292962 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -16.919 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -222.392189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392189 (E_RNA) where: Base-Base interactions energy: -151.132 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.011 local terms energy: -71.248787 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -19.711 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: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -215.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.299746 (E_RNA) where: Base-Base interactions energy: -138.105 where: short stacking energy: -75.981 Base-Backbone interact. energy: -0.005 local terms energy: -77.189619 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -23.272 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -207.474614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.474614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.474614 (E_RNA) where: Base-Base interactions energy: -138.570 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.645 local terms energy: -68.259198 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -155.123586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.123586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.228716 (E_RNA) where: Base-Base interactions energy: -92.470 where: short stacking energy: -52.611 Base-Backbone interact. energy: 1.805 local terms energy: -64.563430 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -10.630 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -149.874279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.874279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.215304 (E_RNA) where: Base-Base interactions energy: -93.397 where: short stacking energy: -44.760 Base-Backbone interact. energy: -0.094 local terms energy: -57.724993 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -161.877708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.877708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.921552 (E_RNA) where: Base-Base interactions energy: -94.759 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.059 local terms energy: -67.103521 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.606 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -144.411131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.411131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.411131 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -41.146 Base-Backbone interact. energy: -0.410 local terms energy: -66.215058 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -8.892 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -135.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.092242 (E_RNA) where: Base-Base interactions energy: -81.104 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.444 local terms energy: -53.544439 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -5.819 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -125.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.005861 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -35.550 Base-Backbone interact. energy: -0.251 local terms energy: -37.797218 where: bonds (distance) C4'-P energy: -0.735 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: 0.000 tors. eta vs tors. theta energy: -6.855 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -234.686699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.686699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.686699 (E_RNA) where: Base-Base interactions energy: -156.734 where: short stacking energy: -69.007 Base-Backbone interact. energy: -0.005 local terms energy: -77.947243 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.062 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -224.617869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.617869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685247 (E_RNA) where: Base-Base interactions energy: -143.513 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.732 local terms energy: -80.440382 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -22.362 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -219.276288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375337 (E_RNA) where: Base-Base interactions energy: -143.304 where: short stacking energy: -59.281 Base-Backbone interact. energy: -0.661 local terms energy: -75.409636 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -16.451 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -222.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.258326 (E_RNA) where: Base-Base interactions energy: -141.511 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.196 local terms energy: -80.551322 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -20.114 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: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -150.374109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.374109 (E_RNA) where: Base-Base interactions energy: -84.306 where: short stacking energy: -51.319 Base-Backbone interact. energy: 1.306 local terms energy: -67.374674 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_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: 9 Temperature: 1.150000 Total energy: -150.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.462449 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.112 local terms energy: -54.992490 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -11.001 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -129.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808109 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -42.133 Base-Backbone interact. energy: 0.324 local terms energy: -54.105565 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -157.066495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.066495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.130689 (E_RNA) where: Base-Base interactions energy: -96.907 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.529 local terms energy: -59.695608 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -9.900 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -141.062387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.062387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.062387 (E_RNA) where: Base-Base interactions energy: -83.949 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.060 local terms energy: -57.053692 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -128.709615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.709615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.889257 (E_RNA) where: Base-Base interactions energy: -75.862 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.012 local terms energy: -53.015334 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -8.610 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -240.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.616819 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.010 local terms energy: -81.324070 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -18.598 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -224.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.207802 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.010 local terms energy: -75.386041 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -19.127 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -229.284386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.284386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.284386 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -73.963 Base-Backbone interact. energy: 1.198 local terms energy: -72.504384 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -200.611129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.611129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.680957 (E_RNA) where: Base-Base interactions energy: -132.420 where: short stacking energy: -78.287 Base-Backbone interact. energy: 0.604 local terms energy: -68.865490 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -3.724 tors. eta vs tors. theta energy: -18.802 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -134.350838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.350838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.405231 (E_RNA) where: Base-Base interactions energy: -74.909 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.464 local terms energy: -59.032705 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -2.782 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -154.313573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.313573 (E_RNA) where: Base-Base interactions energy: -94.388 where: short stacking energy: -59.459 Base-Backbone interact. energy: -0.276 local terms energy: -59.649782 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -7.257 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -139.326194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.326194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.326194 (E_RNA) where: Base-Base interactions energy: -79.813 where: short stacking energy: -35.562 Base-Backbone interact. energy: -1.377 local terms energy: -58.136353 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -4.360 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -139.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680212 (E_RNA) where: Base-Base interactions energy: -89.835 where: short stacking energy: -34.820 Base-Backbone interact. energy: -0.274 local terms energy: -49.571236 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -7.046 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: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -131.633409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.633409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.641103 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -44.848 Base-Backbone interact. energy: 0.201 local terms energy: -55.903981 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -9.999 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -113.630368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630368 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.152 local terms energy: -52.241998 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -2.615 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: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -246.227369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.227369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.227369 (E_RNA) where: Base-Base interactions energy: -164.447 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.294 local terms energy: -81.486220 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -18.905 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -223.807089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.807089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.807089 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.015 local terms energy: -71.124496 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -18.029 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -222.123042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.123042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.133340 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -73.152 Base-Backbone interact. energy: 0.024 local terms energy: -80.220962 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -23.816 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: 11 Temperature: 1.050000 Total energy: -189.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.623338 (E_RNA) where: Base-Base interactions energy: -115.894 where: short stacking energy: -65.842 Base-Backbone interact. energy: 0.478 local terms energy: -74.206564 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -12.812 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: 11 Temperature: 1.100000 Total energy: -144.218126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.218126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.218126 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -53.668 Base-Backbone interact. energy: -0.105 local terms energy: -53.181792 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -10.350 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -155.110025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.110025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.110025 (E_RNA) where: Base-Base interactions energy: -96.707 where: short stacking energy: -51.823 Base-Backbone interact. energy: 0.618 local terms energy: -59.021102 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -11.301 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -148.362018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.362018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.362018 (E_RNA) where: Base-Base interactions energy: -87.468 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.044 local terms energy: -60.850093 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -9.433 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: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -148.274260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.274260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.423512 (E_RNA) where: Base-Base interactions energy: -85.481 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.220 local terms energy: -62.722029 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -10.429 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: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -133.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137391 (E_RNA) where: Base-Base interactions energy: -77.978 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.194 local terms energy: -54.965065 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -8.343 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -116.003314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.003314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.034202 (E_RNA) where: Base-Base interactions energy: -66.336 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.198 local terms energy: -49.500769 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -7.082 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -229.968447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.968447 (E_RNA) where: Base-Base interactions energy: -155.156 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.328 local terms energy: -74.484318 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -17.496 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -238.068652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.068652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084856 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -75.013 Base-Backbone interact. energy: -0.121 local terms energy: -73.050889 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -19.444 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -224.199555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.199555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199555 (E_RNA) where: Base-Base interactions energy: -146.037 where: short stacking energy: -66.714 Base-Backbone interact. energy: 1.601 local terms energy: -79.763364 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -18.797 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -171.957390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.957390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.032823 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -60.260 Base-Backbone interact. energy: 0.028 local terms energy: -58.068796 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -13.931 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -156.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.638280 (E_RNA) where: Base-Base interactions energy: -95.213 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.554 local terms energy: -60.871111 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -5.370 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -170.987855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.987855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.062995 (E_RNA) where: Base-Base interactions energy: -109.758 where: short stacking energy: -53.902 Base-Backbone interact. energy: 0.434 local terms energy: -61.739202 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -10.404 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: 12 Temperature: 1.200000 Total energy: -154.462916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.462916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478050 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.613 local terms energy: -62.954299 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -10.148 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: 12 Temperature: 1.250000 Total energy: -147.479028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.479028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.702358 (E_RNA) where: Base-Base interactions energy: -86.496 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.050 local terms energy: -61.155643 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -14.005 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -125.206726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.206726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.206726 (E_RNA) where: Base-Base interactions energy: -73.561 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.672 local terms energy: -50.973779 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -3.430 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: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -123.808763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.808763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.468338 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -49.903 Base-Backbone interact. energy: -0.095 local terms energy: -49.217043 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -231.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.165140 (E_RNA) where: Base-Base interactions energy: -150.168 where: short stacking energy: -74.966 Base-Backbone interact. energy: 0.229 local terms energy: -81.226835 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -21.465 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -227.616763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.616763 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.054 local terms energy: -73.347280 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -220.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039784 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.040 local terms energy: -77.376297 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -22.056 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: 13 Temperature: 1.050000 Total energy: -186.857954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.857954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.857954 (E_RNA) where: Base-Base interactions energy: -125.732 where: short stacking energy: -45.435 Base-Backbone interact. energy: 0.148 local terms energy: -61.273892 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -3.719 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -185.496091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.496091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.530354 (E_RNA) where: Base-Base interactions energy: -122.536 where: short stacking energy: -64.674 Base-Backbone interact. energy: -1.297 local terms energy: -61.696615 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -14.672 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -149.390717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.390717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.390717 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.076 local terms energy: -56.883831 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -10.359 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -159.428676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.428676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.525686 (E_RNA) where: Base-Base interactions energy: -101.517 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.031 local terms energy: -57.978225 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -8.258 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -152.885079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.885079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.885079 (E_RNA) where: Base-Base interactions energy: -97.134 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.126 local terms energy: -55.625749 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -12.928 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -140.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.345808 (E_RNA) where: Base-Base interactions energy: -88.091 where: short stacking energy: -41.040 Base-Backbone interact. energy: -0.067 local terms energy: -52.187524 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -9.628 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: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -134.968114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.968114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.968114 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.102 local terms energy: -55.432040 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: -0.000 (S_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: -227.269402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.311463 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.034 local terms energy: -83.020890 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.765 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: 14 Temperature: 0.950000 Total energy: -234.086020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.086020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.086020 (E_RNA) where: Base-Base interactions energy: -166.202 where: short stacking energy: -74.996 Base-Backbone interact. energy: 0.072 local terms energy: -67.956406 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -18.831 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -191.633004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.633004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834552 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.162 local terms energy: -54.345500 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -7.409 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -205.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.151459 (E_RNA) where: Base-Base interactions energy: -133.561 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.657 local terms energy: -70.933341 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -14.211 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: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -171.821002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.821002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.885736 (E_RNA) where: Base-Base interactions energy: -101.294 where: short stacking energy: -57.821 Base-Backbone interact. energy: 0.688 local terms energy: -71.280593 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -16.413 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: 14 Temperature: 1.150000 Total energy: -143.655197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.655197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.655197 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.055 local terms energy: -62.327770 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -11.000 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -152.947890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.947890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.197087 (E_RNA) where: Base-Base interactions energy: -95.303 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.048 local terms energy: -57.846232 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -9.459 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -125.626592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.626592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.627301 (E_RNA) where: Base-Base interactions energy: -68.908 where: short stacking energy: -30.963 Base-Backbone interact. energy: -1.292 local terms energy: -55.427017 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -6.624 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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -141.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.468915 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.024 local terms energy: -57.816009 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -9.102 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -142.468661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.468661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.616629 (E_RNA) where: Base-Base interactions energy: -87.062 where: short stacking energy: -46.790 Base-Backbone interact. energy: -0.394 local terms energy: -55.160484 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -1.941 tors. eta vs tors. theta energy: -10.938 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -235.021462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.021462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068877 (E_RNA) where: Base-Base interactions energy: -155.401 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.067 local terms energy: -79.601542 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -232.955052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.970875 (E_RNA) where: Base-Base interactions energy: -163.098 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.007 local terms energy: -69.865602 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -19.265 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -204.739054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.739054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.739054 (E_RNA) where: Base-Base interactions energy: -145.612 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.166 local terms energy: -58.960729 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -10.542 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -211.736458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736458 (E_RNA) where: Base-Base interactions energy: -142.550 where: short stacking energy: -60.880 Base-Backbone interact. energy: -0.052 local terms energy: -69.134910 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -157.572521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.572521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.642492 (E_RNA) where: Base-Base interactions energy: -88.757 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.312 local terms energy: -68.573655 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.225 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -160.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.873958 (E_RNA) where: Base-Base interactions energy: -97.563 where: short stacking energy: -46.962 Base-Backbone interact. energy: 0.058 local terms energy: -63.369277 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -10.450 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -130.684996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.684996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.688829 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.198 local terms energy: -49.218486 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: 0.581 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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -149.851851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.851851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.863555 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.030 local terms energy: -61.592751 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -8.868 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -134.377880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.387829 (E_RNA) where: Base-Base interactions energy: -82.252 where: short stacking energy: -36.151 Base-Backbone interact. energy: 1.773 local terms energy: -53.908903 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: 0.119 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -119.092312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.092312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.092312 (E_RNA) where: Base-Base interactions energy: -64.371 where: short stacking energy: -35.319 Base-Backbone interact. energy: -1.467 local terms energy: -53.254053 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -3.255 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -237.337484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.357202 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.020 local terms energy: -77.346771 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -19.144 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -224.703003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764058 (E_RNA) where: Base-Base interactions energy: -144.389 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.593 local terms energy: -79.782199 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -19.742 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -217.549789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.549789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.549789 (E_RNA) where: Base-Base interactions energy: -151.935 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.093 local terms energy: -65.521543 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: -0.000 (S_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: -190.063264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.063264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.095438 (E_RNA) where: Base-Base interactions energy: -122.185 where: short stacking energy: -53.694 Base-Backbone interact. energy: -0.929 local terms energy: -66.981888 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -9.803 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: 16 Temperature: 1.100000 Total energy: -160.395516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.395516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.434195 (E_RNA) where: Base-Base interactions energy: -96.942 where: short stacking energy: -48.123 Base-Backbone interact. energy: 0.348 local terms energy: -63.840354 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -8.262 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -206.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.692223 (E_RNA) where: Base-Base interactions energy: -140.967 where: short stacking energy: -61.676 Base-Backbone interact. energy: -0.105 local terms energy: -65.620164 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -18.976 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -150.625398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.625398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.642067 (E_RNA) where: Base-Base interactions energy: -92.136 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.126 local terms energy: -58.380393 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -10.277 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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -141.784823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.784823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.811212 (E_RNA) where: Base-Base interactions energy: -76.467 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.359 local terms energy: -64.985118 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -12.982 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -125.959404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.959404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.963558 (E_RNA) where: Base-Base interactions energy: -65.947 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.560 local terms energy: -59.456276 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -8.176 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: 16 Temperature: 1.350000 Total energy: -123.644573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.644573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.726817 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.122 local terms energy: -55.184616 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -9.084 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: 17 Temperature: 0.900000 Total energy: -233.575898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.575898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.575898 (E_RNA) where: Base-Base interactions energy: -151.772 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.201 local terms energy: -81.602992 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.473 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -228.582950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.582950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.582950 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.110 local terms energy: -78.043972 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -15.862 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -225.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600542 (E_RNA) where: Base-Base interactions energy: -150.103 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.118 local terms energy: -75.379069 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -19.900 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -171.335608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352363 (E_RNA) where: Base-Base interactions energy: -100.407 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.216 local terms energy: -70.728770 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -14.637 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: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -178.200388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.200388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.283644 (E_RNA) where: Base-Base interactions energy: -108.072 where: short stacking energy: -52.371 Base-Backbone interact. energy: 0.169 local terms energy: -70.380567 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -15.538 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -158.827857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.827857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.827857 (E_RNA) where: Base-Base interactions energy: -98.593 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.747 local terms energy: -59.488414 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -11.429 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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -184.325182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.325182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.325182 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -57.256 Base-Backbone interact. energy: -0.588 local terms energy: -59.440640 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -12.896 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -132.723538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.723538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.723538 (E_RNA) where: Base-Base interactions energy: -84.822 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.104 local terms energy: -47.797962 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -5.596 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: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -125.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.106699 (E_RNA) where: Base-Base interactions energy: -76.296 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.234 local terms energy: -49.577160 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: 1.751 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.288133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.288133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.288133 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.244 local terms energy: -58.412446 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -8.318 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -238.887328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.887328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.008886 (E_RNA) where: Base-Base interactions energy: -166.475 where: short stacking energy: -65.668 Base-Backbone interact. energy: -0.096 local terms energy: -72.438428 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.301 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: 18 Temperature: 0.950000 Total energy: -222.982101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.982101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.982101 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.006 local terms energy: -80.413260 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -21.429 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -214.589168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.589168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.702042 (E_RNA) where: Base-Base interactions energy: -148.555 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.223 local terms energy: -65.923517 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -13.368 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -173.610615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.610615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.948518 (E_RNA) where: Base-Base interactions energy: -101.005 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.097 local terms energy: -72.846182 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -17.456 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -168.367123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.367123 (E_RNA) where: Base-Base interactions energy: -99.527 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.075 local terms energy: -68.764587 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -13.943 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -161.545963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.545963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.545963 (E_RNA) where: Base-Base interactions energy: -95.728 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.098 local terms energy: -65.720020 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -11.428 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -168.321872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.321872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.367236 (E_RNA) where: Base-Base interactions energy: -105.394 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.001 local terms energy: -62.971596 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -15.648 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -147.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.737857 (E_RNA) where: Base-Base interactions energy: -93.052 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.207 local terms energy: -54.478247 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -10.108 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: 18 Temperature: 1.300000 Total energy: -145.574405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.969358 (E_RNA) where: Base-Base interactions energy: -87.871 where: short stacking energy: -43.942 Base-Backbone interact. energy: 0.164 local terms energy: -58.262477 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -9.565 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -142.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.298315 (E_RNA) where: Base-Base interactions energy: -81.507 where: short stacking energy: -40.188 Base-Backbone interact. energy: -0.186 local terms energy: -60.605141 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -6.746 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -236.835153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.835153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.882436 (E_RNA) where: Base-Base interactions energy: -159.134 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.005 local terms energy: -77.742827 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -227.143674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.143674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.143674 (E_RNA) where: Base-Base interactions energy: -144.430 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.065 local terms energy: -82.648303 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -227.345122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.345122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.345122 (E_RNA) where: Base-Base interactions energy: -145.287 where: short stacking energy: -65.467 Base-Backbone interact. energy: 1.784 local terms energy: -83.842780 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -17.777 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -186.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.712159 (E_RNA) where: Base-Base interactions energy: -121.331 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.406 local terms energy: -65.787932 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -15.834 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: 19 Temperature: 1.100000 Total energy: -162.042901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.042901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059986 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -46.236 Base-Backbone interact. energy: -0.750 local terms energy: -65.181213 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -6.759 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -157.519492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.519492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.563828 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -45.186 Base-Backbone interact. energy: -1.429 local terms energy: -62.814666 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -12.500 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -161.038921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.038921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.053089 (E_RNA) where: Base-Base interactions energy: -107.192 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.196 local terms energy: -53.665098 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -7.620 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: 19 Temperature: 1.250000 Total energy: -138.279708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.279708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.310448 (E_RNA) where: Base-Base interactions energy: -77.634 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.081 local terms energy: -60.595143 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -9.725 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: 19 Temperature: 1.300000 Total energy: -128.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.982742 (E_RNA) where: Base-Base interactions energy: -74.580 where: short stacking energy: -45.712 Base-Backbone interact. energy: -1.201 local terms energy: -53.202593 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -9.520 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -131.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.764089 (E_RNA) where: Base-Base interactions energy: -77.204 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.369 local terms energy: -54.191539 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -1.546 tors. eta vs tors. theta energy: -7.690 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -228.324054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.324054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339603 (E_RNA) where: Base-Base interactions energy: -143.647 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.881 local terms energy: -83.811579 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -20.347 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -228.663752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.663752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.711992 (E_RNA) where: Base-Base interactions energy: -154.305 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.027 local terms energy: -74.379717 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -14.640 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -215.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231901 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.069 local terms energy: -67.406900 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -9.181 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -213.658318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.658318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668258 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -59.755 Base-Backbone interact. energy: -0.799 local terms energy: -68.216458 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -14.226 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: 20 Temperature: 1.100000 Total energy: -151.753788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.753788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.571916 (E_RNA) where: Base-Base interactions energy: -88.026 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.164 local terms energy: -64.381234 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -140.316198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316198 (E_RNA) where: Base-Base interactions energy: -81.600 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.261 local terms energy: -58.454978 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -2.608 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -135.871975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.871975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.871975 (E_RNA) where: Base-Base interactions energy: -80.711 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.249 local terms energy: -54.911822 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -4.680 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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -165.975062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.975062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.975062 (E_RNA) where: Base-Base interactions energy: -95.411 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.101 local terms energy: -70.463088 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -17.332 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -122.782013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.782013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.956765 (E_RNA) where: Base-Base interactions energy: -73.592 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.627 local terms energy: -48.737480 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -3.213 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -150.934925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.934925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.934925 (E_RNA) where: Base-Base interactions energy: -94.144 where: short stacking energy: -49.261 Base-Backbone interact. energy: -0.260 local terms energy: -56.531034 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -8.722 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -226.058068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.058068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.187938 (E_RNA) where: Base-Base interactions energy: -150.511 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.711 local terms energy: -74.965686 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -18.667 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -223.574632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.574632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.584661 (E_RNA) where: Base-Base interactions energy: -145.102 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.017 local terms energy: -78.466029 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -22.746 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: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -222.676321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.676321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.676321 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.067 local terms energy: -71.205364 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -229.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.722189 (E_RNA) where: Base-Base interactions energy: -157.084 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.012 local terms energy: -72.626431 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -18.477 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -159.985967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.985967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.019491 (E_RNA) where: Base-Base interactions energy: -92.878 where: short stacking energy: -56.794 Base-Backbone interact. energy: 0.692 local terms energy: -67.833677 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -12.948 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -160.657865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.657865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.893617 (E_RNA) where: Base-Base interactions energy: -95.828 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.003 local terms energy: -65.062031 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -12.353 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -139.270498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.270498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.376822 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -43.849 Base-Backbone interact. energy: 1.254 local terms energy: -53.542888 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -4.826 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: 21 Temperature: 1.250000 Total energy: -196.491908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.491908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.593584 (E_RNA) where: Base-Base interactions energy: -126.293 where: short stacking energy: -58.725 Base-Backbone interact. energy: -0.098 local terms energy: -70.203114 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -19.683 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -127.466668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.466668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.511647 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.059 local terms energy: -53.963215 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -2.223 tors. eta vs tors. theta energy: -11.869 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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -150.084457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.084457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.097477 (E_RNA) where: Base-Base interactions energy: -92.978 where: short stacking energy: -42.242 Base-Backbone interact. energy: 1.500 local terms energy: -58.618830 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -10.536 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -223.693245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.962505 (E_RNA) where: Base-Base interactions energy: -144.195 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.001 local terms energy: -79.766094 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -21.464 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -228.833871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.833871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.841287 (E_RNA) where: Base-Base interactions energy: -148.532 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.016 local terms energy: -80.293906 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -22.072 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -201.471621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.471621 (E_RNA) where: Base-Base interactions energy: -135.900 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.119 local terms energy: -65.452334 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -9.193 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: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -222.286910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.286910 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.338 local terms energy: -71.872837 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -16.731 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -160.788669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.788669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.803530 (E_RNA) where: Base-Base interactions energy: -92.063 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.034 local terms energy: -68.706905 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -14.816 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -165.812883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.812883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.893403 (E_RNA) where: Base-Base interactions energy: -100.829 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.347 local terms energy: -64.717295 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -12.582 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -180.341527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.341527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.399650 (E_RNA) where: Base-Base interactions energy: -119.005 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.255 local terms energy: -61.139634 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -12.772 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -137.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.909949 (E_RNA) where: Base-Base interactions energy: -90.352 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.240 local terms energy: -47.317976 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -2.505 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -145.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.151579 (E_RNA) where: Base-Base interactions energy: -89.532 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.184 local terms energy: -55.435175 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -3.152 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -131.802684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.802684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.820615 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -37.614 Base-Backbone interact. energy: -0.185 local terms energy: -49.620330 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -9.076 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: 23 Temperature: 0.900000 Total energy: -237.820425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.820425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.825610 (E_RNA) where: Base-Base interactions energy: -154.682 where: short stacking energy: -74.416 Base-Backbone interact. energy: -0.004 local terms energy: -83.139341 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -18.799 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: 23 Temperature: 0.950000 Total energy: -209.727242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.835649 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -55.001 Base-Backbone interact. energy: 0.738 local terms energy: -68.215603 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -13.765 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -227.274421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.274421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.274421 (E_RNA) where: Base-Base interactions energy: -146.843 where: short stacking energy: -70.894 Base-Backbone interact. energy: 0.129 local terms energy: -80.560513 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -21.757 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -223.327358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.327358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.327358 (E_RNA) where: Base-Base interactions energy: -151.761 where: short stacking energy: -68.943 Base-Backbone interact. energy: -0.854 local terms energy: -70.712636 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -161.427288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.484610 (E_RNA) where: Base-Base interactions energy: -102.160 where: short stacking energy: -50.075 Base-Backbone interact. energy: 0.367 local terms energy: -59.691371 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.215 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: 23 Temperature: 1.150000 Total energy: -168.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.046137 (E_RNA) where: Base-Base interactions energy: -108.113 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.654 local terms energy: -59.279552 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -10.892 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -158.767200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.767200 (E_RNA) where: Base-Base interactions energy: -106.326 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.067 local terms energy: -52.374287 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: 2.694 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -138.195023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.195023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.195023 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.788 local terms energy: -62.965108 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: -0.000 (S_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: 23 Temperature: 1.300000 Total energy: -137.048777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.048777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.048777 (E_RNA) where: Base-Base interactions energy: -85.945 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.097 local terms energy: -51.006743 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -0.338 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -124.027318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.027318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.027318 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.124 local terms energy: -62.144933 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -225.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275711 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.086 local terms energy: -83.488332 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -21.535 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: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -210.911250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.011527 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.115 local terms energy: -73.166244 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -17.675 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -216.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.157076 (E_RNA) where: Base-Base interactions energy: -141.749 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.003 local terms energy: -74.405237 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.920 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: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -222.646191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.646191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.652466 (E_RNA) where: Base-Base interactions energy: -152.368 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.105 local terms energy: -70.179127 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.737 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -202.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.602864 (E_RNA) where: Base-Base interactions energy: -136.944 where: short stacking energy: -58.030 Base-Backbone interact. energy: 0.426 local terms energy: -66.085555 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -15.982 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: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -160.854660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.854660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.916881 (E_RNA) where: Base-Base interactions energy: -94.941 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.696 local terms energy: -65.280120 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.471 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: 24 Temperature: 1.200000 Total energy: -162.109067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.109067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.124707 (E_RNA) where: Base-Base interactions energy: -105.323 where: short stacking energy: -49.557 Base-Backbone interact. energy: -0.087 local terms energy: -56.714348 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -8.494 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -134.915431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.915431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.969876 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.135 local terms energy: -66.464536 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.444 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: 24 Temperature: 1.300000 Total energy: -125.323458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.323458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.489225 (E_RNA) where: Base-Base interactions energy: -85.584 where: short stacking energy: -31.046 Base-Backbone interact. energy: 5.806 local terms energy: -45.711223 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -3.522 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -120.441612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.441612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.823900 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.208 local terms energy: -55.066559 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -3.297 tors. eta vs tors. theta energy: -9.561 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -223.861286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.861286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.928111 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.125 local terms energy: -77.219986 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -17.767 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -225.838301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838301 (E_RNA) where: Base-Base interactions energy: -153.180 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.163 local terms energy: -72.494745 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -18.116 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: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -205.742295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.742295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.742295 (E_RNA) where: Base-Base interactions energy: -134.599 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.010 local terms energy: -71.133980 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: -0.000 (S_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: 25 Temperature: 1.050000 Total energy: -215.669543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.669543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677300 (E_RNA) where: Base-Base interactions energy: -130.578 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.022 local terms energy: -85.078004 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -21.097 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -187.290852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.453780 (E_RNA) where: Base-Base interactions energy: -122.479 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.681 local terms energy: -64.293326 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -14.163 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: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -162.508915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.508915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.599249 (E_RNA) where: Base-Base interactions energy: -98.379 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.225 local terms energy: -63.995067 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -15.052 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -159.828484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.828484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.945715 (E_RNA) where: Base-Base interactions energy: -97.490 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.230 local terms energy: -62.225855 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.031 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -138.140642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.140642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.315139 (E_RNA) where: Base-Base interactions energy: -82.002 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.017 local terms energy: -57.296085 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -118.735077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.735077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.735077 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -35.082 Base-Backbone interact. energy: 0.358 local terms energy: -56.647463 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -4.851 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -129.865275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.865275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867374 (E_RNA) where: Base-Base interactions energy: -74.934 where: short stacking energy: -41.326 Base-Backbone interact. energy: -0.893 local terms energy: -54.040221 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -4.129 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -225.372995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.405002 (E_RNA) where: Base-Base interactions energy: -146.357 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.096 local terms energy: -78.952354 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.605 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -225.695504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.700641 (E_RNA) where: Base-Base interactions energy: -149.784 where: short stacking energy: -77.064 Base-Backbone interact. energy: -0.101 local terms energy: -75.815141 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.004 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -214.704394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.704394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.704394 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.996 local terms energy: -72.479745 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -15.174 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -174.700824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.700824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755015 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.118 local terms energy: -64.152167 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -15.206 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -180.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.046780 (E_RNA) where: Base-Base interactions energy: -109.320 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.015 local terms energy: -70.711458 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -14.654 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -183.702576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.702576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.737960 (E_RNA) where: Base-Base interactions energy: -109.912 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.019 local terms energy: -73.806947 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.655 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -175.829995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.829995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.829995 (E_RNA) where: Base-Base interactions energy: -100.474 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.042 local terms energy: -75.313552 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -18.219 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -131.271272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.271272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301704 (E_RNA) where: Base-Base interactions energy: -73.108 where: short stacking energy: -43.661 Base-Backbone interact. energy: -0.070 local terms energy: -58.123883 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -10.792 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -109.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812479 (E_RNA) where: Base-Base interactions energy: -58.101 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.138 local terms energy: -51.573476 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: 2.205 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -118.065726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065726 (E_RNA) where: Base-Base interactions energy: -76.812 where: short stacking energy: -37.249 Base-Backbone interact. energy: -0.137 local terms energy: -41.116523 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -7.445 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -233.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.745889 (E_RNA) where: Base-Base interactions energy: -151.714 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.001 local terms energy: -82.031248 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -23.157 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -221.891251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.894314 (E_RNA) where: Base-Base interactions energy: -148.422 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.056 local terms energy: -73.415765 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.958 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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -231.506969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626267 (E_RNA) where: Base-Base interactions energy: -149.843 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.057 local terms energy: -81.726281 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.026 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -194.310908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.310908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.335653 (E_RNA) where: Base-Base interactions energy: -124.354 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.004 local terms energy: -69.977649 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -17.318 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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -158.534121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.534121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.569981 (E_RNA) where: Base-Base interactions energy: -90.981 where: short stacking energy: -47.565 Base-Backbone interact. energy: 0.430 local terms energy: -68.019431 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -8.716 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -192.191530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.191530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.191530 (E_RNA) where: Base-Base interactions energy: -134.481 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.234 local terms energy: -57.476535 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -1.354 tors. eta vs tors. theta energy: -12.499 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -147.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.408761 (E_RNA) where: Base-Base interactions energy: -88.386 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.081 local terms energy: -58.941765 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: -6.393 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: 27 Temperature: 1.250000 Total energy: -137.018178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.018178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.057728 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -34.098 Base-Backbone interact. energy: -0.033 local terms energy: -64.482278 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -11.065 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -179.345965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.345965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752738 (E_RNA) where: Base-Base interactions energy: -115.048 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.010 local terms energy: -65.695299 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -130.866773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.866773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.866773 (E_RNA) where: Base-Base interactions energy: -78.348 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.161 local terms energy: -52.357881 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -5.933 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -230.347897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.347897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.352062 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.001 local terms energy: -82.091004 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -20.868 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -223.845652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.883336 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.025 local terms energy: -74.868385 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -17.604 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -217.473346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473346 (E_RNA) where: Base-Base interactions energy: -150.836 where: short stacking energy: -65.307 Base-Backbone interact. energy: 2.515 local terms energy: -69.152769 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -192.512276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.512276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.513456 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.004 local terms energy: -68.405487 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -16.278 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: 28 Temperature: 1.100000 Total energy: -208.477214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.477214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501746 (E_RNA) where: Base-Base interactions energy: -142.859 where: short stacking energy: -75.340 Base-Backbone interact. energy: -0.004 local terms energy: -65.638982 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.573 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -162.643905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.643905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.739921 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.561 local terms energy: -61.449014 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -15.403 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -153.639014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.639014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.707658 (E_RNA) where: Base-Base interactions energy: -91.579 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.008 local terms energy: -62.120550 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -11.050 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: 28 Temperature: 1.250000 Total energy: -135.216570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.216570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.216570 (E_RNA) where: Base-Base interactions energy: -72.340 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.019 local terms energy: -62.857105 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -6.878 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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -172.797435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.797435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.220270 (E_RNA) where: Base-Base interactions energy: -106.674 where: short stacking energy: -53.185 Base-Backbone interact. energy: -0.016 local terms energy: -66.530920 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -13.978 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -119.639992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.639992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.639992 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.169 local terms energy: -43.050115 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -0.911 tors. eta vs tors. theta energy: -0.832 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -219.416011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.416011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.416011 (E_RNA) where: Base-Base interactions energy: -142.549 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.615 local terms energy: -76.251737 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -222.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.270405 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -61.851 Base-Backbone interact. energy: -0.032 local terms energy: -85.694107 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.018 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -213.908414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.908414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.940766 (E_RNA) where: Base-Base interactions energy: -139.383 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.010 local terms energy: -74.548019 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -18.794 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -188.157744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159349 (E_RNA) where: Base-Base interactions energy: -114.587 where: short stacking energy: -58.775 Base-Backbone interact. energy: 0.015 local terms energy: -73.587048 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -16.870 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -197.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.294396 (E_RNA) where: Base-Base interactions energy: -127.977 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.438 local terms energy: -68.879278 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -14.160 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -144.800409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.800409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.800409 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.406 local terms energy: -59.303931 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -149.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.425903 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.166 local terms energy: -67.349698 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -156.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.626775 (E_RNA) where: Base-Base interactions energy: -89.431 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.477 local terms energy: -66.719282 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -13.198 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -141.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.753339 (E_RNA) where: Base-Base interactions energy: -81.318 where: short stacking energy: -46.960 Base-Backbone interact. energy: -0.151 local terms energy: -60.284398 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -7.907 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -130.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.370940 (E_RNA) where: Base-Base interactions energy: -80.353 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.535 local terms energy: -49.483867 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 1.492 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -234.133113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.133113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.133113 (E_RNA) where: Base-Base interactions energy: -156.704 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.003 local terms energy: -77.425758 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.023 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -213.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.119915 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.173 local terms energy: -75.362349 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -17.136 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -188.675740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.675740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.682177 (E_RNA) where: Base-Base interactions energy: -119.921 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.078 local terms energy: -68.683714 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -13.378 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: 30 Temperature: 1.050000 Total energy: -208.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.908397 (E_RNA) where: Base-Base interactions energy: -142.545 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.005 local terms energy: -66.358639 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -20.932 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -205.770054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770054 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -61.310 Base-Backbone interact. energy: 0.082 local terms energy: -76.892706 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_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: 30 Temperature: 1.150000 Total energy: -136.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.007681 (E_RNA) where: Base-Base interactions energy: -89.620 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.894 local terms energy: -46.492960 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -1.099 tors. eta vs tors. theta energy: -2.253 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -156.661994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.661994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682621 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -55.125 Base-Backbone interact. energy: -0.101 local terms energy: -56.543871 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -12.533 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -155.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.275445 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -43.860 Base-Backbone interact. energy: -0.756 local terms energy: -58.373485 where: bonds (distance) C4'-P energy: -7.804 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -8.593 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: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -127.563591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563591 (E_RNA) where: Base-Base interactions energy: -74.825 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.194 local terms energy: -52.545175 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -2.234 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -106.701102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.939323 (E_RNA) where: Base-Base interactions energy: -63.329 where: short stacking energy: -37.055 Base-Backbone interact. energy: 1.162 local terms energy: -44.771870 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: 0.682 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -226.697472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.697472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703909 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.040 local terms energy: -80.195057 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -19.263 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: 31 Temperature: 0.950000 Total energy: -216.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619387 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.128 local terms energy: -75.205613 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -17.912 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -182.218721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.218721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.218721 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -68.292 Base-Backbone interact. energy: -0.037 local terms energy: -71.447234 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -13.523 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -207.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.211218 (E_RNA) where: Base-Base interactions energy: -139.808 where: short stacking energy: -58.175 Base-Backbone interact. energy: -1.298 local terms energy: -66.104409 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -14.235 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -215.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740181 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.002 local terms energy: -68.198987 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -18.997 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -157.004324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.005873 (E_RNA) where: Base-Base interactions energy: -98.238 where: short stacking energy: -54.863 Base-Backbone interact. energy: -0.140 local terms energy: -58.627561 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -13.819 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -163.782289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.782289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.974027 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -55.870 Base-Backbone interact. energy: -0.108 local terms energy: -51.374525 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -7.972 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -165.837337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.837337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.887010 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.129 local terms energy: -61.839714 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -9.176 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -131.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.529456 (E_RNA) where: Base-Base interactions energy: -79.591 where: short stacking energy: -32.910 Base-Backbone interact. energy: 0.231 local terms energy: -52.169789 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -4.667 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -130.644221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.655103 (E_RNA) where: Base-Base interactions energy: -80.534 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.052 local terms energy: -50.069677 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -6.489 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: 32 Temperature: 0.900000 Total energy: -234.049191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.049191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.119575 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.079 local terms energy: -80.018142 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -19.919 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -220.186304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.186304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.186304 (E_RNA) where: Base-Base interactions energy: -145.076 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.001 local terms energy: -75.109734 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.544 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -231.129546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.129546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.294370 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.042 local terms energy: -79.343514 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -22.824 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -188.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435140 (E_RNA) where: Base-Base interactions energy: -117.696 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.025 local terms energy: -70.715027 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: -0.000 (S_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: 32 Temperature: 1.100000 Total energy: -208.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.362468 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.121 local terms energy: -65.374488 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.744 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -156.517143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.517143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.517143 (E_RNA) where: Base-Base interactions energy: -95.266 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.182 local terms energy: -61.069817 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -173.162320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.162320 (E_RNA) where: Base-Base interactions energy: -113.539 where: short stacking energy: -56.164 Base-Backbone interact. energy: -0.589 local terms energy: -59.034543 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -8.700 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -135.253379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.253379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.270220 (E_RNA) where: Base-Base interactions energy: -81.808 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.163 local terms energy: -53.299943 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -7.438 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -122.559877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.559877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.634657 (E_RNA) where: Base-Base interactions energy: -75.524 where: short stacking energy: -41.774 Base-Backbone interact. energy: -0.089 local terms energy: -47.022006 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -9.761 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -9.293 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: 32 Temperature: 1.350000 Total energy: -120.878396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.878396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.896554 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.149 local terms energy: -50.195950 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.155 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: 33 Temperature: 0.900000 Total energy: -233.338776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.338776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388202 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -75.012 Base-Backbone interact. energy: 1.635 local terms energy: -87.047996 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -24.110 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: 33 Temperature: 0.950000 Total energy: -226.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.895659 (E_RNA) where: Base-Base interactions energy: -146.709 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.054 local terms energy: -80.133603 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -215.750897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.750897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770901 (E_RNA) where: Base-Base interactions energy: -140.158 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.631 local terms energy: -74.982036 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -20.144 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -206.868591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.868591 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -62.376 Base-Backbone interact. energy: -0.430 local terms energy: -70.925280 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: -0.000 (S_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: 33 Temperature: 1.100000 Total energy: -157.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.489289 (E_RNA) where: Base-Base interactions energy: -87.425 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.220 local terms energy: -69.844784 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -10.857 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -163.633494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.633494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.633494 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.139 local terms energy: -60.660782 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.200000 Total energy: -164.494019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.494019 (E_RNA) where: Base-Base interactions energy: -112.512 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.462 local terms energy: -51.520293 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -11.294 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -6.130 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -148.716763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.716763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.716763 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -41.286 Base-Backbone interact. energy: -0.363 local terms energy: -64.561361 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -10.759 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -163.112982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.112982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123771 (E_RNA) where: Base-Base interactions energy: -98.994 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.455 local terms energy: -63.674359 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -9.479 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -11.866 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -133.847492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.847492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.922610 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -42.581 Base-Backbone interact. energy: -0.799 local terms energy: -45.543731 where: bonds (distance) C4'-P energy: -4.497 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -7.935 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -228.057591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.057591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.059694 (E_RNA) where: Base-Base interactions energy: -144.376 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.011 local terms energy: -83.672740 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -23.708 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -234.333217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.333217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.373178 (E_RNA) where: Base-Base interactions energy: -155.381 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.058 local terms energy: -78.934063 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -20.768 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -223.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.258158 (E_RNA) where: Base-Base interactions energy: -140.055 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.184 local terms energy: -83.019258 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.825 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -213.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297350 (E_RNA) where: Base-Base interactions energy: -132.028 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.047 local terms energy: -81.221685 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -19.265 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -163.408573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.408573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.408573 (E_RNA) where: Base-Base interactions energy: -103.022 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.785 local terms energy: -59.601940 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -8.249 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -164.656322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.656322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.681891 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.176 local terms energy: -60.097524 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.953 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -192.566462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.566462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.628933 (E_RNA) where: Base-Base interactions energy: -118.776 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.475 local terms energy: -73.377725 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -17.490 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -140.289267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.376925 (E_RNA) where: Base-Base interactions energy: -87.270 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.072 local terms energy: -53.034736 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -7.615 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -130.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.598882 (E_RNA) where: Base-Base interactions energy: -67.887 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.688 local terms energy: -62.023297 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -4.115 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: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -132.485743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.503787 (E_RNA) where: Base-Base interactions energy: -78.113 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.650 local terms energy: -53.740580 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -5.490 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -236.515941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.528888 (E_RNA) where: Base-Base interactions energy: -159.329 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.002 local terms energy: -77.198450 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -23.036 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: 35 Temperature: 0.950000 Total energy: -221.539792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.539792 (E_RNA) where: Base-Base interactions energy: -149.115 where: short stacking energy: -70.036 Base-Backbone interact. energy: -0.336 local terms energy: -72.088056 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -19.668 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -222.563236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.563236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.618187 (E_RNA) where: Base-Base interactions energy: -143.483 where: short stacking energy: -71.365 Base-Backbone interact. energy: -0.013 local terms energy: -79.122630 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -20.152 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -218.670771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.670771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.671964 (E_RNA) where: Base-Base interactions energy: -144.690 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.033 local terms energy: -73.948979 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.236 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -164.074173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.074173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.082766 (E_RNA) where: Base-Base interactions energy: -97.150 where: short stacking energy: -57.167 Base-Backbone interact. energy: -0.387 local terms energy: -66.546134 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -12.192 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: 35 Temperature: 1.150000 Total energy: -161.600823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.600823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.641547 (E_RNA) where: Base-Base interactions energy: -101.653 where: short stacking energy: -56.633 Base-Backbone interact. energy: 0.307 local terms energy: -60.295731 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -10.736 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -183.615885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.615885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.678860 (E_RNA) where: Base-Base interactions energy: -121.204 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.167 local terms energy: -62.307743 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -14.581 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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -138.262654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.262654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.262654 (E_RNA) where: Base-Base interactions energy: -78.769 where: short stacking energy: -47.386 Base-Backbone interact. energy: -0.142 local terms energy: -59.351026 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -9.676 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -128.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.565192 (E_RNA) where: Base-Base interactions energy: -79.804 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.034 local terms energy: -48.727200 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -122.029335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.029335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.033586 (E_RNA) where: Base-Base interactions energy: -66.116 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.815 local terms energy: -55.102479 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -1.042 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: 36 Temperature: 0.900000 Total energy: -232.326329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.326329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.356895 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -74.920 Base-Backbone interact. energy: -0.078 local terms energy: -83.401178 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -22.890 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -230.761077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.761077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052452 (E_RNA) where: Base-Base interactions energy: -150.526 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.001 local terms energy: -80.525399 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -21.171 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -214.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.572385 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.477 local terms energy: -77.771611 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -22.014 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -211.521039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.521039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.564757 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.054 local terms energy: -72.824014 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -21.345 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: 36 Temperature: 1.100000 Total energy: -166.010738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.010738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.659732 (E_RNA) where: Base-Base interactions energy: -92.358 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.021 local terms energy: -74.280471 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -166.956783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.956783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.100816 (E_RNA) where: Base-Base interactions energy: -96.653 where: short stacking energy: -50.768 Base-Backbone interact. energy: -0.159 local terms energy: -70.288832 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -13.912 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -170.309212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.309212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.172564 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.635 local terms energy: -74.200904 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -146.151942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.151942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.158678 (E_RNA) where: Base-Base interactions energy: -84.879 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.075 local terms energy: -61.204111 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -11.400 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: 36 Temperature: 1.300000 Total energy: -136.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.929608 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -34.083 Base-Backbone interact. energy: -1.060 local terms energy: -56.749645 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -5.494 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -126.178066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.198096 (E_RNA) where: Base-Base interactions energy: -80.394 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.209 local terms energy: -45.594635 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -7.550 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -232.533519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.533519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.631417 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.033 local terms energy: -82.749767 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.559 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -235.568715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.577008 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.025 local terms energy: -81.286845 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -18.515 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -221.200058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.200058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.241186 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.027 local terms energy: -79.783753 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -20.714 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -213.210759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.210759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.304802 (E_RNA) where: Base-Base interactions energy: -140.538 where: short stacking energy: -68.902 Base-Backbone interact. energy: 0.785 local terms energy: -73.552569 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.321 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -165.580865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.580865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.592737 (E_RNA) where: Base-Base interactions energy: -97.834 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.663 local terms energy: -67.096009 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -9.911 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -153.673438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.673438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.673438 (E_RNA) where: Base-Base interactions energy: -88.758 where: short stacking energy: -34.316 Base-Backbone interact. energy: -0.141 local terms energy: -64.774360 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -149.747620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747620 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.006 local terms energy: -65.866331 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -148.996667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.996667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.049829 (E_RNA) where: Base-Base interactions energy: -82.898 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.463 local terms energy: -65.688211 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -11.035 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -117.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.551319 (E_RNA) where: Base-Base interactions energy: -64.618 where: short stacking energy: -31.174 Base-Backbone interact. energy: -0.390 local terms energy: -52.543182 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -113.716108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.716108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.716108 (E_RNA) where: Base-Base interactions energy: -60.732 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.179 local terms energy: -52.805318 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -232.415237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.415237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.415237 (E_RNA) where: Base-Base interactions energy: -153.641 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.006 local terms energy: -78.768894 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.960 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -233.902440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.902440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.902440 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.052 local terms energy: -72.628172 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.131 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -225.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.352081 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.003 local terms energy: -75.726411 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -22.417 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: 38 Temperature: 1.050000 Total energy: -202.094349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.094349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.137185 (E_RNA) where: Base-Base interactions energy: -131.226 where: short stacking energy: -57.940 Base-Backbone interact. energy: -0.036 local terms energy: -70.875085 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -16.058 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -180.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.163124 (E_RNA) where: Base-Base interactions energy: -113.009 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.162 local terms energy: -66.991514 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -14.961 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -137.118409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.118409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.187879 (E_RNA) where: Base-Base interactions energy: -82.290 where: short stacking energy: -45.816 Base-Backbone interact. energy: 5.649 local terms energy: -60.546113 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -8.525 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -157.100594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.100594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.256847 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -55.867 Base-Backbone interact. energy: -0.127 local terms energy: -58.708711 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -7.699 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -137.093017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.093017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.093017 (E_RNA) where: Base-Base interactions energy: -87.233 where: short stacking energy: -40.266 Base-Backbone interact. energy: -0.564 local terms energy: -49.295669 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -1.997 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.034384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.034384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.269429 (E_RNA) where: Base-Base interactions energy: -64.897 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.396 local terms energy: -47.977052 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -2.836 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -122.838493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.838493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.993110 (E_RNA) where: Base-Base interactions energy: -75.631 where: short stacking energy: -37.087 Base-Backbone interact. energy: -0.052 local terms energy: -47.309682 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -8.619 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -231.506387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506387 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -70.251 Base-Backbone interact. energy: 0.369 local terms energy: -81.839035 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -23.962 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -228.613855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.613855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.613855 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.019 local terms energy: -74.665998 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -17.001 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -223.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.958610 (E_RNA) where: Base-Base interactions energy: -151.428 where: short stacking energy: -63.045 Base-Backbone interact. energy: -0.142 local terms energy: -72.388643 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -15.708 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: 39 Temperature: 1.050000 Total energy: -180.636610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.636610 (E_RNA) where: Base-Base interactions energy: -116.729 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.077 local terms energy: -63.830094 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -12.502 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -203.701446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.701446 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -56.486 Base-Backbone interact. energy: -0.103 local terms energy: -67.522228 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -152.382735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.541745 (E_RNA) where: Base-Base interactions energy: -91.600 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.106 local terms energy: -60.834989 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -8.829 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -125.819963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.819963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.819963 (E_RNA) where: Base-Base interactions energy: -75.349 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.328 local terms energy: -50.142599 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: -0.000 (S_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: 39 Temperature: 1.250000 Total energy: -142.902554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.902554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.902554 (E_RNA) where: Base-Base interactions energy: -87.530 where: short stacking energy: -39.589 Base-Backbone interact. energy: -0.078 local terms energy: -55.294416 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -125.488351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.488351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.540279 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.085 local terms energy: -53.726792 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -7.106 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -13.704 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: 39 Temperature: 1.350000 Total energy: -128.603423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.603423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.603423 (E_RNA) where: Base-Base interactions energy: -90.054 where: short stacking energy: -44.157 Base-Backbone interact. energy: -0.418 local terms energy: -38.131058 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -9.234 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: -0.000 (S_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: 40 Temperature: 0.900000 Total energy: -230.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472272 (E_RNA) where: Base-Base interactions energy: -147.386 where: short stacking energy: -74.968 Base-Backbone interact. energy: 0.791 local terms energy: -83.876707 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.857 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -229.491172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.499591 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.036 local terms energy: -76.302172 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -22.713 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -228.025913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.025913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.032974 (E_RNA) where: Base-Base interactions energy: -148.312 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.002 local terms energy: -79.719466 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -19.912 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: 40 Temperature: 1.050000 Total energy: -200.776748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.776748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.811081 (E_RNA) where: Base-Base interactions energy: -130.813 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.005 local terms energy: -69.992758 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -17.646 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -205.374009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.374009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374009 (E_RNA) where: Base-Base interactions energy: -128.116 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.008 local terms energy: -77.249817 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -18.315 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -163.306074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.306074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.306074 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.022 local terms energy: -63.474646 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -9.257 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -153.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.556512 (E_RNA) where: Base-Base interactions energy: -91.469 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.255 local terms energy: -61.832076 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.635 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -156.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143304 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.127 local terms energy: -66.429520 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -13.164 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -114.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.864313 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.227 local terms energy: -46.732462 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -2.884 tors. eta vs tors. theta energy: -1.914 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -127.583861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.583861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.585006 (E_RNA) where: Base-Base interactions energy: -74.983 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.118 local terms energy: -52.483291 where: bonds (distance) C4'-P energy: -5.921 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -6.687 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -235.275052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.275052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.359799 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.002 local terms energy: -80.963520 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -19.707 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -224.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.840759 (E_RNA) where: Base-Base interactions energy: -145.323 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.001 local terms energy: -79.516772 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -19.297 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -225.045011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.045011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.045011 (E_RNA) where: Base-Base interactions energy: -152.495 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.007 local terms energy: -72.542747 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -19.152 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -213.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.063371 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.271 local terms energy: -70.961073 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -15.636 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: 41 Temperature: 1.100000 Total energy: -203.576522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.576522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592139 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.141 local terms energy: -72.261787 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -17.111 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -179.944338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.977821 (E_RNA) where: Base-Base interactions energy: -105.708 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.303 local terms energy: -73.966854 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -15.622 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: 41 Temperature: 1.200000 Total energy: -179.006667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.031393 (E_RNA) where: Base-Base interactions energy: -116.213 where: short stacking energy: -53.539 Base-Backbone interact. energy: 0.501 local terms energy: -63.319761 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -14.320 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -153.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.848579 (E_RNA) where: Base-Base interactions energy: -101.136 where: short stacking energy: -52.489 Base-Backbone interact. energy: -0.283 local terms energy: -52.430132 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -7.026 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -124.010715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.010715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.010715 (E_RNA) where: Base-Base interactions energy: -73.351 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.139 local terms energy: -50.520648 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -4.441 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -110.237063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.237063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303746 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.318 local terms energy: -46.082861 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -6.586 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -238.594844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.594844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.594844 (E_RNA) where: Base-Base interactions energy: -162.214 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.031 local terms energy: -76.349741 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: -0.000 (S_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: 42 Temperature: 0.950000 Total energy: -222.215641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.215641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.233631 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.050 local terms energy: -77.468807 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -19.184 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -216.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.925630 (E_RNA) where: Base-Base interactions energy: -142.774 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.129 local terms energy: -74.022725 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -17.573 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -223.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.394189 (E_RNA) where: Base-Base interactions energy: -149.318 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.007 local terms energy: -74.069033 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -20.753 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -211.756592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.756592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.756592 (E_RNA) where: Base-Base interactions energy: -136.306 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.023 local terms energy: -75.427520 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -17.766 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -199.181250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.181250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.181250 (E_RNA) where: Base-Base interactions energy: -133.860 where: short stacking energy: -63.718 Base-Backbone interact. energy: 0.858 local terms energy: -66.179987 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -142.296564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.296564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.463152 (E_RNA) where: Base-Base interactions energy: -88.592 where: short stacking energy: -40.964 Base-Backbone interact. energy: -0.068 local terms energy: -53.802770 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -4.209 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -138.394268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426650 (E_RNA) where: Base-Base interactions energy: -76.748 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.056 local terms energy: -61.622033 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -10.091 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -140.488372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.488372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488372 (E_RNA) where: Base-Base interactions energy: -83.819 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.042 local terms energy: -56.627131 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -112.679950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.679950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925944 (E_RNA) where: Base-Base interactions energy: -62.360 where: short stacking energy: -26.326 Base-Backbone interact. energy: 1.381 local terms energy: -51.947497 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -0.865 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -229.911833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.911833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.911833 (E_RNA) where: Base-Base interactions energy: -148.826 where: short stacking energy: -56.877 Base-Backbone interact. energy: -0.665 local terms energy: -80.421609 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -20.259 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -224.684008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.684008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689636 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.019 local terms energy: -81.463421 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -24.080 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: 43 Temperature: 1.000000 Total energy: -208.548914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.548914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.548914 (E_RNA) where: Base-Base interactions energy: -141.025 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.093 local terms energy: -67.430636 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -205.261671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.261671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.329024 (E_RNA) where: Base-Base interactions energy: -129.294 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.141 local terms energy: -75.894019 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -16.715 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -193.055262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.055262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.135325 (E_RNA) where: Base-Base interactions energy: -125.542 where: short stacking energy: -62.346 Base-Backbone interact. energy: 2.236 local terms energy: -69.829022 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -15.908 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -202.637331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.637331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.691637 (E_RNA) where: Base-Base interactions energy: -132.690 where: short stacking energy: -69.356 Base-Backbone interact. energy: -0.002 local terms energy: -69.998968 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -17.190 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -138.566611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.566611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.566611 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -47.013 Base-Backbone interact. energy: -0.062 local terms energy: -46.537838 where: bonds (distance) C4'-P energy: -4.918 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -4.981 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: -0.000 (S_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: 43 Temperature: 1.250000 Total energy: -137.666119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.666119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.698821 (E_RNA) where: Base-Base interactions energy: -79.465 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.129 local terms energy: -58.105104 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -2.477 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -142.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.145099 (E_RNA) where: Base-Base interactions energy: -84.407 where: short stacking energy: -47.783 Base-Backbone interact. energy: -0.366 local terms energy: -57.372338 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -13.222 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -113.418158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.418158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485955 (E_RNA) where: Base-Base interactions energy: -70.888 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.489 local terms energy: -42.109061 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -1.495 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -241.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726004 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.044 local terms energy: -84.525664 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.941 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -205.109283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.273241 (E_RNA) where: Base-Base interactions energy: -133.469 where: short stacking energy: -68.049 Base-Backbone interact. energy: -0.000 local terms energy: -71.804346 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -208.210881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.210881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.251825 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.367 local terms energy: -69.235146 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -19.944 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -209.932131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945536 (E_RNA) where: Base-Base interactions energy: -134.960 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.450 local terms energy: -74.534776 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -15.187 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -209.733950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.733950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.733950 (E_RNA) where: Base-Base interactions energy: -137.930 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.078 local terms energy: -71.726334 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -8.730 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -163.723839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.723839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.723839 (E_RNA) where: Base-Base interactions energy: -102.655 where: short stacking energy: -49.464 Base-Backbone interact. energy: 0.016 local terms energy: -61.083961 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -10.554 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: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -163.998951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.042511 (E_RNA) where: Base-Base interactions energy: -102.857 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.052 local terms energy: -62.133951 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -144.538256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.538256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.545111 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.252 local terms energy: -64.160875 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -10.486 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -133.543899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.543899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.572569 (E_RNA) where: Base-Base interactions energy: -73.329 where: short stacking energy: -36.777 Base-Backbone interact. energy: -0.239 local terms energy: -60.004825 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -12.563 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: 44 Temperature: 1.350000 Total energy: -137.335903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.335903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.360607 (E_RNA) where: Base-Base interactions energy: -81.635 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.082 local terms energy: -55.643551 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -10.123 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -227.654806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.654806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.744151 (E_RNA) where: Base-Base interactions energy: -147.674 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.093 local terms energy: -79.977977 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -20.213 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -229.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.442471 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.067 local terms energy: -81.041397 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -209.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239266 (E_RNA) where: Base-Base interactions energy: -143.408 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.171 local terms energy: -65.659581 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -16.625 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -207.912911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.979729 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.038 local terms energy: -62.402952 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -7.888 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -207.498042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.515585 (E_RNA) where: Base-Base interactions energy: -144.515 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.222 local terms energy: -62.779232 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -13.622 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: 45 Temperature: 1.150000 Total energy: -191.134821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.134821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.175632 (E_RNA) where: Base-Base interactions energy: -125.720 where: short stacking energy: -64.205 Base-Backbone interact. energy: -0.019 local terms energy: -65.436686 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -14.986 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -150.310858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.310858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.352801 (E_RNA) where: Base-Base interactions energy: -86.233 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.422 local terms energy: -63.697749 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -14.578 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -151.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.077100 (E_RNA) where: Base-Base interactions energy: -102.133 where: short stacking energy: -43.119 Base-Backbone interact. energy: -0.196 local terms energy: -48.747391 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -4.628 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -142.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.336632 (E_RNA) where: Base-Base interactions energy: -91.246 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.031 local terms energy: -51.059843 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -8.980 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -130.556936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.556936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.556936 (E_RNA) where: Base-Base interactions energy: -88.560 where: short stacking energy: -42.546 Base-Backbone interact. energy: -0.072 local terms energy: -41.924781 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -238.925635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.925635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.023822 (E_RNA) where: Base-Base interactions energy: -155.618 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.011 local terms energy: -83.395293 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -22.087 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: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -231.689316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.689316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.736424 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -78.979 Base-Backbone interact. energy: -0.700 local terms energy: -81.104588 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -24.028 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -228.064636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203432 (E_RNA) where: Base-Base interactions energy: -151.126 where: short stacking energy: -64.747 Base-Backbone interact. energy: 0.117 local terms energy: -77.194104 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.493 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -224.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.541117 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.435 local terms energy: -84.701739 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -20.479 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -211.089308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.089308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.089308 (E_RNA) where: Base-Base interactions energy: -146.393 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.330 local terms energy: -64.366622 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -21.824 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -206.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.682536 (E_RNA) where: Base-Base interactions energy: -139.002 where: short stacking energy: -54.705 Base-Backbone interact. energy: -0.652 local terms energy: -67.029116 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -12.602 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: 46 Temperature: 1.200000 Total energy: -166.402162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.402162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.497520 (E_RNA) where: Base-Base interactions energy: -103.703 where: short stacking energy: -41.175 Base-Backbone interact. energy: -2.195 local terms energy: -60.598923 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -10.551 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -132.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.974577 (E_RNA) where: Base-Base interactions energy: -72.999 where: short stacking energy: -34.199 Base-Backbone interact. energy: -0.111 local terms energy: -59.865084 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: -0.000 (S_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: 46 Temperature: 1.300000 Total energy: -138.815970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.815970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.815970 (E_RNA) where: Base-Base interactions energy: -83.406 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.703 local terms energy: -54.706829 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -4.804 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -126.963340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.963340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.963340 (E_RNA) where: Base-Base interactions energy: -83.165 where: short stacking energy: -39.691 Base-Backbone interact. energy: 0.168 local terms energy: -43.966229 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: -0.000 (S_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: 47 Temperature: 0.900000 Total energy: -230.348344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.348344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.423364 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.000 local terms energy: -80.296817 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.570 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -231.546922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.546922 (E_RNA) where: Base-Base interactions energy: -157.924 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.426 local terms energy: -73.196910 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 1.000000 Total energy: -224.225649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.225649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.250608 (E_RNA) where: Base-Base interactions energy: -143.368 where: short stacking energy: -72.930 Base-Backbone interact. energy: -0.029 local terms energy: -80.853222 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -21.776 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -209.891247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.891247 (E_RNA) where: Base-Base interactions energy: -139.778 where: short stacking energy: -67.305 Base-Backbone interact. energy: 0.816 local terms energy: -70.929279 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -18.396 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -202.283092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.283092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.283267 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -48.267 Base-Backbone interact. energy: -0.167 local terms energy: -66.020283 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -14.707 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -214.516822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.516822 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.286 local terms energy: -71.708220 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -16.091 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -158.472523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.472523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.472523 (E_RNA) where: Base-Base interactions energy: -89.215 where: short stacking energy: -46.398 Base-Backbone interact. energy: 0.740 local terms energy: -69.997458 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -145.012286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.012286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.131942 (E_RNA) where: Base-Base interactions energy: -76.806 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.636 local terms energy: -68.962214 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -12.665 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -142.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.019551 (E_RNA) where: Base-Base interactions energy: -80.207 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.170 local terms energy: -62.643162 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -12.212 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -120.766282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.766282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.071695 (E_RNA) where: Base-Base interactions energy: -67.590 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.113 local terms energy: -53.368709 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -8.853 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: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -237.315722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.367204 (E_RNA) where: Base-Base interactions energy: -160.644 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.072 local terms energy: -76.650900 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -18.234 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -232.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.666987 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.072 local terms energy: -79.879920 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -21.748 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: 48 Temperature: 1.000000 Total energy: -214.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.488044 (E_RNA) where: Base-Base interactions energy: -139.214 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.011 local terms energy: -75.263318 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -16.022 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -212.381123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.454940 (E_RNA) where: Base-Base interactions energy: -139.223 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.011 local terms energy: -73.220822 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -13.540 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -201.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994198 (E_RNA) where: Base-Base interactions energy: -130.460 where: short stacking energy: -62.421 Base-Backbone interact. energy: -1.709 local terms energy: -70.824799 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 1.265 (S_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: 48 Temperature: 1.150000 Total energy: -184.340149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.340149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.340773 (E_RNA) where: Base-Base interactions energy: -115.278 where: short stacking energy: -41.703 Base-Backbone interact. energy: 0.986 local terms energy: -70.049515 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -13.328 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -148.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368518 (E_RNA) where: Base-Base interactions energy: -87.031 where: short stacking energy: -45.357 Base-Backbone interact. energy: -0.149 local terms energy: -61.187995 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -6.819 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -145.349962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.349962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.349962 (E_RNA) where: Base-Base interactions energy: -79.105 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.194 local terms energy: -66.051384 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -6.466 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -134.025262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.025262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.221288 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -42.111 Base-Backbone interact. energy: 1.969 local terms energy: -52.456656 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -5.973 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: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -127.245952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.245952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279245 (E_RNA) where: Base-Base interactions energy: -78.100 where: short stacking energy: -40.650 Base-Backbone interact. energy: 0.247 local terms energy: -49.426288 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -4.926 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -7.016 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -238.592324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.744950 (E_RNA) where: Base-Base interactions energy: -161.227 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.013 local terms energy: -77.505410 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -18.327 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -220.612940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.612940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.721732 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.039 local terms energy: -79.093281 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.433 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -218.165418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.567118 (E_RNA) where: Base-Base interactions energy: -140.651 where: short stacking energy: -61.554 Base-Backbone interact. energy: -0.143 local terms energy: -77.772602 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -207.847234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.847234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895197 (E_RNA) where: Base-Base interactions energy: -140.044 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.029 local terms energy: -67.821866 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -16.666 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -202.976827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.979580 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.021 local terms energy: -77.553950 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.020 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -145.104348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.104348 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.693 local terms energy: -55.024613 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -159.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.675836 (E_RNA) where: Base-Base interactions energy: -100.982 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.098 local terms energy: -58.595960 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -9.084 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -141.719726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.719726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.719726 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -47.673 Base-Backbone interact. energy: -0.151 local terms energy: -59.155515 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -136.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877964 (E_RNA) where: Base-Base interactions energy: -80.838 where: short stacking energy: -43.537 Base-Backbone interact. energy: 0.363 local terms energy: -56.402407 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -8.739 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -130.943407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.943407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.943407 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.064 local terms energy: -53.389040 where: bonds (distance) C4'-P energy: -5.268 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -10.094 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -226.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.389358 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.113 local terms energy: -72.169597 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -217.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.468416 (E_RNA) where: Base-Base interactions energy: -141.097 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.273 local terms energy: -76.097652 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -18.009 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -217.453828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.453828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.528406 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.100 local terms energy: -72.896148 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -20.606 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -202.644303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.644303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658767 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -58.467 Base-Backbone interact. energy: 0.033 local terms energy: -66.965700 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -14.563 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: 50 Temperature: 1.100000 Total energy: -210.443787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.443787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.461071 (E_RNA) where: Base-Base interactions energy: -134.509 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.266 local terms energy: -75.686069 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -19.171 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -154.543528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.543528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.561709 (E_RNA) where: Base-Base interactions energy: -90.174 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.225 local terms energy: -64.162903 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -5.020 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -138.589187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.589187 (E_RNA) where: Base-Base interactions energy: -76.595 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.259 local terms energy: -61.735381 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -12.907 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -139.555798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.555798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.607151 (E_RNA) where: Base-Base interactions energy: -77.612 where: short stacking energy: -40.227 Base-Backbone interact. energy: 1.500 local terms energy: -63.494586 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -6.348 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: 50 Temperature: 1.300000 Total energy: -143.235168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.235168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.281815 (E_RNA) where: Base-Base interactions energy: -76.831 where: short stacking energy: -50.992 Base-Backbone interact. energy: 0.053 local terms energy: -66.504228 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -12.287 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -117.137157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.137157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.137157 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.305 local terms energy: -50.788393 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -2.450 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: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -240.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.839273 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.643 local terms energy: -73.263241 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -220.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.714953 (E_RNA) where: Base-Base interactions energy: -147.356 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.160 local terms energy: -73.198974 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -13.558 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: 51 Temperature: 1.000000 Total energy: -220.778437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.778437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.796524 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.219 local terms energy: -68.763183 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -17.605 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: 51 Temperature: 1.050000 Total energy: -229.417230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.444659 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.019 local terms energy: -76.248299 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -19.948 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: 51 Temperature: 1.100000 Total energy: -206.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.059336 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.141 local terms energy: -72.136484 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -18.283 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -138.236816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.236816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.292153 (E_RNA) where: Base-Base interactions energy: -84.811 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.247 local terms energy: -53.233787 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -9.768 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -204.406603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.406603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512990 (E_RNA) where: Base-Base interactions energy: -135.973 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.000 local terms energy: -68.539687 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -18.039 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -152.416648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.416648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.416648 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.173 local terms energy: -58.311473 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -159.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.419953 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.131 local terms energy: -64.426243 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -10.738 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -122.059854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.059854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.071258 (E_RNA) where: Base-Base interactions energy: -72.548 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.179 local terms energy: -49.344681 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -6.467 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: 52 Temperature: 0.900000 Total energy: -223.651727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.692542 (E_RNA) where: Base-Base interactions energy: -146.013 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.050 local terms energy: -77.629944 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -18.866 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -242.260995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271683 (E_RNA) where: Base-Base interactions energy: -162.199 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.021 local terms energy: -80.052106 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -21.144 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -225.928751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.928751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953753 (E_RNA) where: Base-Base interactions energy: -153.638 where: short stacking energy: -68.503 Base-Backbone interact. energy: 0.452 local terms energy: -72.767430 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -16.539 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: 52 Temperature: 1.050000 Total energy: -214.841672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888236 (E_RNA) where: Base-Base interactions energy: -141.454 where: short stacking energy: -59.520 Base-Backbone interact. energy: 0.566 local terms energy: -73.999637 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -200.272935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.869888 (E_RNA) where: Base-Base interactions energy: -124.573 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.110 local terms energy: -77.186210 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -154.834364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.834364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.834364 (E_RNA) where: Base-Base interactions energy: -95.678 where: short stacking energy: -43.635 Base-Backbone interact. energy: -0.132 local terms energy: -59.024659 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: -0.000 (S_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: 52 Temperature: 1.200000 Total energy: -200.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.083570 (E_RNA) where: Base-Base interactions energy: -129.492 where: short stacking energy: -73.761 Base-Backbone interact. energy: 0.085 local terms energy: -71.677281 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -18.069 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -150.240444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.240444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.244231 (E_RNA) where: Base-Base interactions energy: -86.225 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.181 local terms energy: -63.838928 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -6.556 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -143.367597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.367597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.447465 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -44.796 Base-Backbone interact. energy: -0.075 local terms energy: -58.769230 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -12.921 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: 52 Temperature: 1.350000 Total energy: -130.319714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.319714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.352029 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -34.681 Base-Backbone interact. energy: 1.184 local terms energy: -51.237770 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 1.545 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: 53 Temperature: 0.900000 Total energy: -239.015937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.015937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.046768 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -70.455 Base-Backbone interact. energy: 0.945 local terms energy: -86.721509 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -22.705 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -224.036446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.036446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.200613 (E_RNA) where: Base-Base interactions energy: -154.346 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.316 local terms energy: -69.538796 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -212.955881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.955881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.955881 (E_RNA) where: Base-Base interactions energy: -135.871 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.009 local terms energy: -77.075205 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -20.707 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -211.480291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.480291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.547589 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.026 local terms energy: -73.358361 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -23.638 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -200.850751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.850751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.953330 (E_RNA) where: Base-Base interactions energy: -131.928 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.091 local terms energy: -68.934730 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -18.933 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -194.398753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.398753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.398753 (E_RNA) where: Base-Base interactions energy: -127.672 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.089 local terms energy: -66.637751 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -14.758 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -187.085680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.085680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.089571 (E_RNA) where: Base-Base interactions energy: -120.661 where: short stacking energy: -55.176 Base-Backbone interact. energy: 0.550 local terms energy: -66.978009 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -12.542 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -130.026864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026864 (E_RNA) where: Base-Base interactions energy: -73.798 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.054 local terms energy: -56.174813 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -10.730 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -123.828992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.828992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.919676 (E_RNA) where: Base-Base interactions energy: -69.369 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.044 local terms energy: -54.506872 where: bonds (distance) C4'-P energy: -6.414 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -9.657 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -112.614000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.614000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.614000 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.679 local terms energy: -44.876721 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_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: 54 Temperature: 0.900000 Total energy: -243.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301773 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.028 local terms energy: -78.326544 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -16.551 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -232.816983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.816983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.848838 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.071 local terms energy: -84.509764 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -22.537 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -224.167945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.167945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.167945 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.000 local terms energy: -73.285496 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -209.594126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.594126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.594126 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.002 local terms energy: -79.296078 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -19.437 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -203.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169303 (E_RNA) where: Base-Base interactions energy: -136.845 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.271 local terms energy: -66.052929 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: -0.000 (S_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: -209.758497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.758497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.758497 (E_RNA) where: Base-Base interactions energy: -143.184 where: short stacking energy: -63.692 Base-Backbone interact. energy: -0.059 local terms energy: -66.515255 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -140.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.575570 (E_RNA) where: Base-Base interactions energy: -83.067 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.117 local terms energy: -57.391090 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: -0.000 (S_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: 54 Temperature: 1.250000 Total energy: -150.450660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.572797 (E_RNA) where: Base-Base interactions energy: -89.510 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.204 local terms energy: -60.858755 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -128.261582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.261582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.282666 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.651 local terms energy: -50.465670 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -5.006 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: 54 Temperature: 1.350000 Total energy: -130.831260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.831260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.903193 (E_RNA) where: Base-Base interactions energy: -79.311 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.075 local terms energy: -51.516812 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -5.400 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -239.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812098 (E_RNA) where: Base-Base interactions energy: -158.940 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.021 local terms energy: -80.850662 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -16.558 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -224.127965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.127965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.127965 (E_RNA) where: Base-Base interactions energy: -155.207 where: short stacking energy: -71.372 Base-Backbone interact. energy: 0.305 local terms energy: -69.225805 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.119 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -216.141818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.141818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.450287 (E_RNA) where: Base-Base interactions energy: -142.785 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.014 local terms energy: -73.650702 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -18.410 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -215.818939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.818939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856126 (E_RNA) where: Base-Base interactions energy: -143.534 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.113 local terms energy: -72.209116 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -19.616 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -196.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.794794 (E_RNA) where: Base-Base interactions energy: -125.582 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.001 local terms energy: -71.211009 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -17.619 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -204.205939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.205939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.279918 (E_RNA) where: Base-Base interactions energy: -130.838 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.014 local terms energy: -73.427964 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -175.843735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.843735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.970705 (E_RNA) where: Base-Base interactions energy: -108.272 where: short stacking energy: -45.504 Base-Backbone interact. energy: 0.201 local terms energy: -67.899339 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -11.382 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -134.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.899943 (E_RNA) where: Base-Base interactions energy: -81.208 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.311 local terms energy: -53.380700 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -5.549 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -138.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.527185 (E_RNA) where: Base-Base interactions energy: -87.523 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.284 local terms energy: -50.719819 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -90.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.416321 (E_RNA) where: Base-Base interactions energy: -39.742 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.090 local terms energy: -53.584142 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -231.356910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.356910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.405001 (E_RNA) where: Base-Base interactions energy: -149.732 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.023 local terms energy: -81.649979 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -21.906 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: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -233.991370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.991370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991370 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.096 local terms energy: -69.551827 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -219.532995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.532995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.532995 (E_RNA) where: Base-Base interactions energy: -137.887 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.010 local terms energy: -81.636074 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -22.895 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -216.292516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.292516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292516 (E_RNA) where: Base-Base interactions energy: -139.223 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.329 local terms energy: -76.739828 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -20.533 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -209.131131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.131131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.131131 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.014 local terms energy: -70.578113 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -18.926 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -190.742543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.742543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.771758 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -55.635 Base-Backbone interact. energy: -0.099 local terms energy: -57.255466 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -10.798 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -163.261363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.275741 (E_RNA) where: Base-Base interactions energy: -95.238 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.013 local terms energy: -68.024888 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -12.914 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -140.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.218188 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -41.690 Base-Backbone interact. energy: 0.356 local terms energy: -54.972042 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -3.759 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -102.733923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.733923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.194642 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.272 local terms energy: -57.009438 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -139.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.972963 (E_RNA) where: Base-Base interactions energy: -80.392 where: short stacking energy: -35.945 Base-Backbone interact. energy: 0.369 local terms energy: -59.949622 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -5.482 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -237.952964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.952964 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.029 local terms energy: -80.943581 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.970 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: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -216.791874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.791874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874543 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.097 local terms energy: -72.909313 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -16.605 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -226.899270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.899270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084818 (E_RNA) where: Base-Base interactions energy: -155.174 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.439 local terms energy: -71.472280 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -18.486 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -212.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144445 (E_RNA) where: Base-Base interactions energy: -136.145 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.001 local terms energy: -75.998988 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -21.746 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -209.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.912568 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.015 local terms energy: -82.946016 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -20.337 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: 57 Temperature: 1.150000 Total energy: -202.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.872413 (E_RNA) where: Base-Base interactions energy: -132.846 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.028 local terms energy: -69.998564 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -19.086 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -150.141822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.333079 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -40.316 Base-Backbone interact. energy: 1.251 local terms energy: -65.958323 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -10.329 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -108.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.950478 (E_RNA) where: Base-Base interactions energy: -60.117 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.922 local terms energy: -48.911794 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 1.201 (S_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: 57 Temperature: 1.300000 Total energy: -140.540779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.540779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.540779 (E_RNA) where: Base-Base interactions energy: -78.492 where: short stacking energy: -48.705 Base-Backbone interact. energy: -0.300 local terms energy: -61.748833 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -10.207 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -139.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.598914 (E_RNA) where: Base-Base interactions energy: -81.656 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.110 local terms energy: -57.832435 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -6.751 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: 58 Temperature: 0.900000 Total energy: -211.760846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.760846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.802064 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.086 local terms energy: -76.354083 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -17.236 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -230.457989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.457989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.644007 (E_RNA) where: Base-Base interactions energy: -149.255 where: short stacking energy: -66.954 Base-Backbone interact. energy: 0.297 local terms energy: -81.685735 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -18.433 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -220.459012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.987520 (E_RNA) where: Base-Base interactions energy: -138.464 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.297 local terms energy: -82.226394 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -231.245669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.245669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273339 (E_RNA) where: Base-Base interactions energy: -149.845 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.030 local terms energy: -81.398378 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.921 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -205.844505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.844505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.844505 (E_RNA) where: Base-Base interactions energy: -136.361 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.019 local terms energy: -69.464384 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -19.270 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -197.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.654605 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -57.336 Base-Backbone interact. energy: 0.080 local terms energy: -69.896783 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.946 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -135.724252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.724252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.846192 (E_RNA) where: Base-Base interactions energy: -75.995 where: short stacking energy: -52.744 Base-Backbone interact. energy: 0.396 local terms energy: -65.247146 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 5.122 (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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -137.395632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.395632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.429245 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.155 local terms energy: -59.382281 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -5.623 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -134.342547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.342547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.393874 (E_RNA) where: Base-Base interactions energy: -77.305 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.378 local terms energy: -56.711322 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -9.493 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -141.563543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.563543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.753346 (E_RNA) where: Base-Base interactions energy: -84.432 where: short stacking energy: -41.967 Base-Backbone interact. energy: -1.334 local terms energy: -55.987341 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -11.632 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -212.971557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.971557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971557 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.023 local terms energy: -70.009929 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -16.099 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -221.988088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.988088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.988088 (E_RNA) where: Base-Base interactions energy: -142.793 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.002 local terms energy: -79.192627 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -21.171 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -230.892627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.892627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.892627 (E_RNA) where: Base-Base interactions energy: -152.562 where: short stacking energy: -76.132 Base-Backbone interact. energy: -1.172 local terms energy: -77.158006 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -18.234 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -209.629161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.318877 (E_RNA) where: Base-Base interactions energy: -146.016 where: short stacking energy: -55.621 Base-Backbone interact. energy: -0.163 local terms energy: -64.140252 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -204.062966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.086884 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -62.739 Base-Backbone interact. energy: 1.426 local terms energy: -65.000556 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -13.239 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -194.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.132995 (E_RNA) where: Base-Base interactions energy: -127.825 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.002 local terms energy: -66.305425 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -14.104 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: 59 Temperature: 1.200000 Total energy: -113.504466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.504466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788560 (E_RNA) where: Base-Base interactions energy: -65.953 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.102 local terms energy: -47.732828 where: bonds (distance) C4'-P energy: -6.175 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -167.546344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.546344 (E_RNA) where: Base-Base interactions energy: -104.138 where: short stacking energy: -49.095 Base-Backbone interact. energy: -0.120 local terms energy: -63.287899 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -10.262 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -150.452079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.452079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.474403 (E_RNA) where: Base-Base interactions energy: -83.251 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.116 local terms energy: -67.107182 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -14.168 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: 59 Temperature: 1.350000 Total energy: -128.090696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.090696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.103370 (E_RNA) where: Base-Base interactions energy: -72.449 where: short stacking energy: -40.981 Base-Backbone interact. energy: -0.081 local terms energy: -55.573336 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -8.455 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -235.441456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.441456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.441456 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.003 local terms energy: -78.864197 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -212.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545686 (E_RNA) where: Base-Base interactions energy: -141.322 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.106 local terms energy: -71.117303 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.049 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -227.500668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.500668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.500668 (E_RNA) where: Base-Base interactions energy: -153.780 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.192 local terms energy: -73.528549 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -13.413 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: 60 Temperature: 1.050000 Total energy: -209.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.386667 (E_RNA) where: Base-Base interactions energy: -139.036 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.053 local terms energy: -70.297966 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -16.701 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -190.546981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.546981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.037118 (E_RNA) where: Base-Base interactions energy: -122.879 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.038 local terms energy: -68.120919 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -202.183275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.183275 (E_RNA) where: Base-Base interactions energy: -142.548 where: short stacking energy: -59.272 Base-Backbone interact. energy: -0.076 local terms energy: -59.558961 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -15.937 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -147.998995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.050890 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -41.577 Base-Backbone interact. energy: -1.283 local terms energy: -60.228392 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -8.012 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -129.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.670991 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -36.006 Base-Backbone interact. energy: -1.192 local terms energy: -57.287584 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -124.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829954 (E_RNA) where: Base-Base interactions energy: -79.045 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.237 local terms energy: -45.548010 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -2.434 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: 60 Temperature: 1.350000 Total energy: -134.863982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.863982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.863982 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.210 local terms energy: -54.425875 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -8.268 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -237.841462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.841462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.968480 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.043 local terms energy: -84.774125 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.920 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -232.888140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.894897 (E_RNA) where: Base-Base interactions energy: -158.587 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.032 local terms energy: -74.276560 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -18.363 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -216.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.915735 (E_RNA) where: Base-Base interactions energy: -139.897 where: short stacking energy: -68.627 Base-Backbone interact. energy: -0.006 local terms energy: -77.012758 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -17.452 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: 61 Temperature: 1.050000 Total energy: -210.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.481346 (E_RNA) where: Base-Base interactions energy: -141.838 where: short stacking energy: -54.517 Base-Backbone interact. energy: -0.025 local terms energy: -68.618070 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -15.848 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -189.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.715863 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.101 local terms energy: -73.053618 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -16.279 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -152.036695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.094252 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.090 local terms energy: -59.483578 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -4.885 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -163.043738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.043738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202796 (E_RNA) where: Base-Base interactions energy: -102.746 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.071 local terms energy: -60.385078 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -128.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.462246 (E_RNA) where: Base-Base interactions energy: -71.791 where: short stacking energy: -32.941 Base-Backbone interact. energy: -0.135 local terms energy: -56.535448 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -3.222 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -133.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.357868 (E_RNA) where: Base-Base interactions energy: -75.810 where: short stacking energy: -54.383 Base-Backbone interact. energy: 0.807 local terms energy: -58.355126 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -8.954 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: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -125.115039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.115039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.303029 (E_RNA) where: Base-Base interactions energy: -73.420 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.140 local terms energy: -51.742856 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -0.135 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -231.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.243959 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -71.570 Base-Backbone interact. energy: -0.057 local terms energy: -69.553023 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_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: -230.042048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.042048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.042048 (E_RNA) where: Base-Base interactions energy: -142.422 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.003 local terms energy: -87.616913 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -217.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.912721 (E_RNA) where: Base-Base interactions energy: -144.472 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.003 local terms energy: -73.438455 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -21.351 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -215.946610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.946610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.965597 (E_RNA) where: Base-Base interactions energy: -142.125 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.108 local terms energy: -73.732648 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -17.145 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -200.348846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.348846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330230 (E_RNA) where: Base-Base interactions energy: -125.615 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.094 local terms energy: -75.621102 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -138.206287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.206287 (E_RNA) where: Base-Base interactions energy: -83.578 where: short stacking energy: -41.914 Base-Backbone interact. energy: -0.281 local terms energy: -54.346742 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -5.229 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -150.193547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.193547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.374351 (E_RNA) where: Base-Base interactions energy: -97.641 where: short stacking energy: -43.498 Base-Backbone interact. energy: -0.419 local terms energy: -52.314518 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -0.393 tors. eta vs tors. theta energy: -8.014 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -137.358954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.500678 (E_RNA) where: Base-Base interactions energy: -89.260 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.155 local terms energy: -48.085308 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -4.416 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -129.699623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748734 (E_RNA) where: Base-Base interactions energy: -68.154 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.095 local terms energy: -61.499697 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -7.751 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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -131.943567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.961173 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -36.330 Base-Backbone interact. energy: -0.179 local terms energy: -60.591668 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -5.946 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -242.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.516352 (E_RNA) where: Base-Base interactions energy: -159.926 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.125 local terms energy: -82.465564 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -17.514 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: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -233.631418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.658481 (E_RNA) where: Base-Base interactions energy: -154.856 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.029 local terms energy: -78.773206 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -23.135 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -215.059883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.059883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.059883 (E_RNA) where: Base-Base interactions energy: -139.643 where: short stacking energy: -70.179 Base-Backbone interact. energy: -1.116 local terms energy: -74.300479 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -208.385630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.385630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.598226 (E_RNA) where: Base-Base interactions energy: -143.304 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.522 local terms energy: -64.772619 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -15.832 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -190.272120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.272120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.272120 (E_RNA) where: Base-Base interactions energy: -122.011 where: short stacking energy: -53.269 Base-Backbone interact. energy: 1.737 local terms energy: -69.997735 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -15.553 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -137.170990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.170990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.170990 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.916 local terms energy: -58.363551 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -136.270782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.270782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270782 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.325 local terms energy: -56.390092 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -4.002 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -135.465991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.465991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.547038 (E_RNA) where: Base-Base interactions energy: -82.932 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.161 local terms energy: -52.454498 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -6.257 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: 63 Temperature: 1.300000 Total energy: -149.068914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.068914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.367021 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.226 local terms energy: -63.985470 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -12.307 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -143.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.739664 (E_RNA) where: Base-Base interactions energy: -83.751 where: short stacking energy: -45.297 Base-Backbone interact. energy: -0.010 local terms energy: -59.978364 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -11.484 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: 64 Temperature: 0.900000 Total energy: -237.727711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.727711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775129 (E_RNA) where: Base-Base interactions energy: -156.611 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.647 local terms energy: -80.516737 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -232.865667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.865667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908673 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.003 local terms energy: -71.757610 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -17.164 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: 64 Temperature: 1.000000 Total energy: -226.132026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.132026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.132026 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -57.784 Base-Backbone interact. energy: -0.003 local terms energy: -77.769622 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: -0.000 (S_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: 64 Temperature: 1.050000 Total energy: -202.911409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.911409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.085767 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -50.212 Base-Backbone interact. energy: -0.444 local terms energy: -65.475316 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -157.461869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.461869 (E_RNA) where: Base-Base interactions energy: -94.774 where: short stacking energy: -41.884 Base-Backbone interact. energy: -0.102 local terms energy: -62.585865 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -200.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.353915 (E_RNA) where: Base-Base interactions energy: -130.736 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.362 local terms energy: -69.255471 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -20.169 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -134.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.638723 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.810 local terms energy: -58.760748 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -7.857 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -100.337660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.856002 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -32.250 Base-Backbone interact. energy: -0.251 local terms energy: -55.327310 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -8.458 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -105.274802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274802 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.025 local terms energy: -35.807286 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: 0.090 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -127.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.383474 (E_RNA) where: Base-Base interactions energy: -75.080 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.886 local terms energy: -51.417744 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -4.868 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: 65 Temperature: 0.900000 Total energy: -220.820634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.820634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.868778 (E_RNA) where: Base-Base interactions energy: -140.910 where: short stacking energy: -63.976 Base-Backbone interact. energy: 0.214 local terms energy: -80.172293 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -19.513 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: 65 Temperature: 0.950000 Total energy: -236.733607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.733607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.733607 (E_RNA) where: Base-Base interactions energy: -152.708 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.011 local terms energy: -84.014509 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: -0.000 (S_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: 65 Temperature: 1.000000 Total energy: -231.746533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.753122 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.010 local terms energy: -71.630586 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -19.406 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -205.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374061 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.080 local terms energy: -62.086790 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -8.455 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -14.842 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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -153.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.854654 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -47.898 Base-Backbone interact. energy: -0.655 local terms energy: -58.331952 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -8.545 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -192.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.648458 (E_RNA) where: Base-Base interactions energy: -127.226 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.010 local terms energy: -65.412556 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -17.772 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -152.936828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.936828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.977942 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.013 local terms energy: -73.423590 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -15.651 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -175.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.879505 (E_RNA) where: Base-Base interactions energy: -120.273 where: short stacking energy: -58.568 Base-Backbone interact. energy: -0.223 local terms energy: -55.383577 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -9.716 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: 65 Temperature: 1.300000 Total energy: -95.256953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.056110 (E_RNA) where: Base-Base interactions energy: -41.426 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.178 local terms energy: -55.451905 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -126.146950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.146950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.146950 (E_RNA) where: Base-Base interactions energy: -76.253 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.119 local terms energy: -49.775512 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -0.848 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -228.334778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.334778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.345995 (E_RNA) where: Base-Base interactions energy: -148.557 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.014 local terms energy: -79.775010 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -19.448 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -225.564019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.581179 (E_RNA) where: Base-Base interactions energy: -147.330 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.360 local terms energy: -77.891279 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -20.515 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -216.279532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.279532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.279532 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -62.070 Base-Backbone interact. energy: 0.215 local terms energy: -71.156067 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -9.925 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -207.923384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.923384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.946924 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -59.701 Base-Backbone interact. energy: 0.064 local terms energy: -67.918540 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -17.497 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -215.307489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.307489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.330780 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.009 local terms energy: -72.032763 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.361 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: 66 Temperature: 1.150000 Total energy: -170.349451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.349451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.362226 (E_RNA) where: Base-Base interactions energy: -104.282 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.142 local terms energy: -65.938039 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -13.632 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -155.825464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.825464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.653775 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -45.763 Base-Backbone interact. energy: -0.305 local terms energy: -56.720931 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -131.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.667846 (E_RNA) where: Base-Base interactions energy: -72.830 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.057 local terms energy: -58.781474 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: 0.571 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: 66 Temperature: 1.300000 Total energy: -119.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.230520 (E_RNA) where: Base-Base interactions energy: -68.092 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.507 local terms energy: -50.630844 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -2.227 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -99.587619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678759 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -35.802 Base-Backbone interact. energy: -0.164 local terms energy: -45.620280 where: bonds (distance) C4'-P energy: -3.013 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -228.634617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.634617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.634617 (E_RNA) where: Base-Base interactions energy: -148.302 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.000 local terms energy: -80.332043 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -222.705182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.705182 (E_RNA) where: Base-Base interactions energy: -146.653 where: short stacking energy: -61.914 Base-Backbone interact. energy: -0.015 local terms energy: -76.037200 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -19.710 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -210.038307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.038307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.038307 (E_RNA) where: Base-Base interactions energy: -148.201 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.281 local terms energy: -61.556424 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -214.724258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.724258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754772 (E_RNA) where: Base-Base interactions energy: -134.291 where: short stacking energy: -62.955 Base-Backbone interact. energy: -0.021 local terms energy: -80.443219 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.320 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -196.858700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.858700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.858700 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.053 local terms energy: -70.109925 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -17.795 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -159.805859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.805859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.807901 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -59.330 Base-Backbone interact. energy: 0.320 local terms energy: -59.378117 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -11.157 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -184.842192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.842192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.842192 (E_RNA) where: Base-Base interactions energy: -117.049 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.305 local terms energy: -67.488040 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -137.987725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.987725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.987725 (E_RNA) where: Base-Base interactions energy: -81.231 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.221 local terms energy: -56.535364 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -8.150 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -136.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.188714 (E_RNA) where: Base-Base interactions energy: -76.420 where: short stacking energy: -36.346 Base-Backbone interact. energy: -1.483 local terms energy: -59.285076 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -7.159 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: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -90.549537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.549537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.044518 (E_RNA) where: Base-Base interactions energy: -44.288 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.189 local terms energy: -47.567438 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -233.663473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.663473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.826075 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.004 local terms energy: -87.286855 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -24.861 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -214.025571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.025571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.025571 (E_RNA) where: Base-Base interactions energy: -136.292 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.045 local terms energy: -77.687884 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -17.234 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -232.632143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.632143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.632143 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -74.092 Base-Backbone interact. energy: 0.198 local terms energy: -81.033264 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -23.193 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -207.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327593 (E_RNA) where: Base-Base interactions energy: -130.789 where: short stacking energy: -48.250 Base-Backbone interact. energy: -0.142 local terms energy: -76.397133 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -12.213 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -184.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.225064 (E_RNA) where: Base-Base interactions energy: -114.939 where: short stacking energy: -63.226 Base-Backbone interact. energy: 0.120 local terms energy: -69.406115 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -15.926 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -162.540202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.540202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.579202 (E_RNA) where: Base-Base interactions energy: -90.106 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.082 local terms energy: -72.391930 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -12.579 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -187.346087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.434423 (E_RNA) where: Base-Base interactions energy: -121.695 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.009 local terms energy: -65.729768 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -15.327 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -160.416309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.416309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.450465 (E_RNA) where: Base-Base interactions energy: -105.111 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.139 local terms energy: -55.200503 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -14.556 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -131.302781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.302781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.328385 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.341 local terms energy: -47.194661 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: 0.638 tors. eta vs tors. theta energy: -7.127 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: 68 Temperature: 1.350000 Total energy: -86.107252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.107252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.319419 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -14.979 Base-Backbone interact. energy: -0.331 local terms energy: -50.139227 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 0.579 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -234.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.140578 (E_RNA) where: Base-Base interactions energy: -152.895 where: short stacking energy: -70.587 Base-Backbone interact. energy: -0.002 local terms energy: -81.243944 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.461 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: 69 Temperature: 0.950000 Total energy: -242.035158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.035158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.088012 (E_RNA) where: Base-Base interactions energy: -160.190 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.027 local terms energy: -81.870915 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -22.567 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -222.332078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.332078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380146 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.265 local terms energy: -76.030271 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -19.568 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -213.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.268192 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.102 local terms energy: -69.995769 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -17.045 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -178.696069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.696069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.696069 (E_RNA) where: Base-Base interactions energy: -119.018 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.026 local terms energy: -59.652402 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -1.994 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: -0.000 (S_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: 69 Temperature: 1.150000 Total energy: -206.984535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.984535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.029229 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.259 local terms energy: -63.491504 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -19.040 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: 69 Temperature: 1.200000 Total energy: -171.935202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.935202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.944271 (E_RNA) where: Base-Base interactions energy: -110.725 where: short stacking energy: -60.000 Base-Backbone interact. energy: 0.490 local terms energy: -61.709192 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -18.396 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -159.200910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.200910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.200910 (E_RNA) where: Base-Base interactions energy: -89.594 where: short stacking energy: -47.876 Base-Backbone interact. energy: -0.163 local terms energy: -69.444113 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -12.202 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -136.542886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.542886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.542886 (E_RNA) where: Base-Base interactions energy: -75.394 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.038 local terms energy: -61.111417 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -6.823 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -81.889261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.889261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.289901 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.148 local terms energy: -42.494800 where: bonds (distance) C4'-P energy: -6.115 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -244.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.567063 (E_RNA) where: Base-Base interactions energy: -172.030 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.007 local terms energy: -72.530045 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -236.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.077759 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.031 local terms energy: -84.321537 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -22.454 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -222.329248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.329248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339718 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.086 local terms energy: -82.615663 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -17.314 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -196.766551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.766551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766551 (E_RNA) where: Base-Base interactions energy: -129.889 where: short stacking energy: -55.405 Base-Backbone interact. energy: 1.556 local terms energy: -68.434194 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -15.006 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -173.420278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.420278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.491506 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.040 local terms energy: -58.895002 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -8.832 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -196.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.185801 (E_RNA) where: Base-Base interactions energy: -133.242 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.093 local terms energy: -62.851062 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -15.840 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -164.673937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.673937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.678342 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.100 local terms energy: -62.358822 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -14.681 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -128.611781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.611781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.621884 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.024 local terms energy: -60.513796 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -8.502 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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -124.461540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.461540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469523 (E_RNA) where: Base-Base interactions energy: -81.181 where: short stacking energy: -36.844 Base-Backbone interact. energy: -0.319 local terms energy: -42.968688 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: 1.636 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: 70 Temperature: 1.350000 Total energy: -114.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.398698 (E_RNA) where: Base-Base interactions energy: -66.268 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.153 local terms energy: -47.977533 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -3.236 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: 71 Temperature: 0.900000 Total energy: -229.843740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.843740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942477 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.315 local terms energy: -78.208795 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -224.288830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.288830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.288830 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.096 local terms energy: -72.185325 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -22.007 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -220.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188417 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.013 local terms energy: -72.935125 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -207.742860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.742860 (E_RNA) where: Base-Base interactions energy: -133.492 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.028 local terms energy: -74.222962 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -16.195 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -165.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.243584 (E_RNA) where: Base-Base interactions energy: -91.907 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.008 local terms energy: -73.328418 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -15.489 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -200.441680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.441680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.441680 (E_RNA) where: Base-Base interactions energy: -122.666 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.010 local terms energy: -77.766338 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: -0.000 (S_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: -136.190849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.190849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.585203 (E_RNA) where: Base-Base interactions energy: -79.842 where: short stacking energy: -46.543 Base-Backbone interact. energy: -1.214 local terms energy: -55.529347 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -8.200 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -137.253689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.253689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.394313 (E_RNA) where: Base-Base interactions energy: -82.035 where: short stacking energy: -41.779 Base-Backbone interact. energy: 1.374 local terms energy: -56.733986 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -5.571 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -130.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.537518 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.710 local terms energy: -63.157831 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -4.740 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -126.297449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.297449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.297449 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -40.428 Base-Backbone interact. energy: 1.771 local terms energy: -57.595807 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -235.584067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.584067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748634 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -67.915 Base-Backbone interact. energy: 0.224 local terms energy: -76.079191 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -17.924 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -218.891388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.891388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891388 (E_RNA) where: Base-Base interactions energy: -139.503 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.019 local terms energy: -79.369382 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -217.141319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.141319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.141319 (E_RNA) where: Base-Base interactions energy: -139.267 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.212 local terms energy: -77.662546 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -19.091 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -206.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.259697 (E_RNA) where: Base-Base interactions energy: -131.950 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.001 local terms energy: -74.308631 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -20.049 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -210.023458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.023458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.031303 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.040 local terms energy: -78.470722 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -19.723 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -150.779977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.779977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.779977 (E_RNA) where: Base-Base interactions energy: -91.237 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.116 local terms energy: -59.427073 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.200000 Total energy: -146.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.603865 (E_RNA) where: Base-Base interactions energy: -94.036 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.013 local terms energy: -52.555036 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -10.820 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -140.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.612746 (E_RNA) where: Base-Base interactions energy: -82.441 where: short stacking energy: -39.908 Base-Backbone interact. energy: -0.084 local terms energy: -58.088185 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -7.131 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -132.326217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.326217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.353651 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -42.171 Base-Backbone interact. energy: -1.288 local terms energy: -53.213204 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -5.154 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -118.599476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.599476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618415 (E_RNA) where: Base-Base interactions energy: -70.858 where: short stacking energy: -36.640 Base-Backbone interact. energy: -0.417 local terms energy: -47.343249 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -4.517 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -232.586876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.586876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.623041 (E_RNA) where: Base-Base interactions energy: -150.714 where: short stacking energy: -65.691 Base-Backbone interact. energy: -0.038 local terms energy: -81.870536 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -18.972 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -230.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.471277 (E_RNA) where: Base-Base interactions energy: -153.755 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.007 local terms energy: -76.709094 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -20.985 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -209.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144728 (E_RNA) where: Base-Base interactions energy: -134.770 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.123 local terms energy: -74.252259 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -16.557 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -211.842613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.842613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970223 (E_RNA) where: Base-Base interactions energy: -136.315 where: short stacking energy: -60.587 Base-Backbone interact. energy: -1.292 local terms energy: -74.363057 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -16.075 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -191.082290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.082290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.082290 (E_RNA) where: Base-Base interactions energy: -129.823 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.279 local terms energy: -60.979916 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -14.398 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -158.934543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.013462 (E_RNA) where: Base-Base interactions energy: -100.754 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.118 local terms energy: -58.141520 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -7.865 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -145.193305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.193305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.213486 (E_RNA) where: Base-Base interactions energy: -83.172 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.273 local terms energy: -61.768263 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -12.998 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: 73 Temperature: 1.250000 Total energy: -145.073753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.073753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.222882 (E_RNA) where: Base-Base interactions energy: -83.645 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.079 local terms energy: -61.498735 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -15.102 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -146.823183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.823183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.823183 (E_RNA) where: Base-Base interactions energy: -83.324 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.896 local terms energy: -62.603102 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -6.267 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -127.599859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.599859 (E_RNA) where: Base-Base interactions energy: -74.135 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.107 local terms energy: -53.358066 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -2.900 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -235.893425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.893425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.940462 (E_RNA) where: Base-Base interactions energy: -154.152 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.007 local terms energy: -81.781429 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -217.974297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.974297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.974297 (E_RNA) where: Base-Base interactions energy: -144.156 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.076 local terms energy: -73.742760 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -19.489 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: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -229.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.075045 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.025 local terms energy: -76.450596 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: -0.000 (S_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: 74 Temperature: 1.050000 Total energy: -218.164579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.199960 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.017 local terms energy: -82.239916 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -22.397 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -210.772480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.772480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.823034 (E_RNA) where: Base-Base interactions energy: -139.612 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.391 local terms energy: -70.820764 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -18.416 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: 74 Temperature: 1.150000 Total energy: -165.235009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.235009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.247322 (E_RNA) where: Base-Base interactions energy: -98.563 where: short stacking energy: -38.737 Base-Backbone interact. energy: -1.062 local terms energy: -65.623175 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -8.019 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: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -154.752183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.752183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.756293 (E_RNA) where: Base-Base interactions energy: -98.750 where: short stacking energy: -46.363 Base-Backbone interact. energy: -0.334 local terms energy: -55.672398 where: bonds (distance) C4'-P energy: -5.568 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -12.320 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -141.609543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.609543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.609543 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.047 local terms energy: -60.617091 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -11.051 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -165.874288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.874288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.886571 (E_RNA) where: Base-Base interactions energy: -107.356 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.148 local terms energy: -58.383283 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -9.165 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -124.056212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.056212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.068606 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.333 local terms energy: -52.234407 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -2.988 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -226.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138736 (E_RNA) where: Base-Base interactions energy: -148.041 where: short stacking energy: -64.791 Base-Backbone interact. energy: -0.623 local terms energy: -77.474233 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -231.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.040698 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.010 local terms energy: -81.243532 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.867 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -217.630738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.633077 (E_RNA) where: Base-Base interactions energy: -144.693 where: short stacking energy: -69.739 Base-Backbone interact. energy: -0.222 local terms energy: -72.718078 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -20.556 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -219.307857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.307857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440130 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.039 local terms energy: -78.622064 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -18.378 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -219.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974858 (E_RNA) where: Base-Base interactions energy: -148.279 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.172 local terms energy: -71.524088 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -15.706 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: 75 Temperature: 1.150000 Total energy: -151.802725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.802725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.802725 (E_RNA) where: Base-Base interactions energy: -97.680 where: short stacking energy: -48.854 Base-Backbone interact. energy: 0.598 local terms energy: -54.720227 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_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: 75 Temperature: 1.200000 Total energy: -138.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.370820 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.439 local terms energy: -60.688329 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -10.022 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -145.319298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.346332 (E_RNA) where: Base-Base interactions energy: -89.448 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.299 local terms energy: -55.599822 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -6.145 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -122.210467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.210467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.238999 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.352 local terms energy: -42.348444 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -9.596 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -4.601 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: 75 Temperature: 1.350000 Total energy: -120.658497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658497 (E_RNA) where: Base-Base interactions energy: -75.540 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.357 local terms energy: -44.762371 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: 0.327 tors. eta vs tors. theta energy: -5.173 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -240.618195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.618195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.708019 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.004 local terms energy: -88.729906 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -219.633021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.633021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.691510 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.001 local terms energy: -76.555643 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -16.242 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -226.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.467031 (E_RNA) where: Base-Base interactions energy: -147.514 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.010 local terms energy: -78.943016 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -22.863 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -223.678646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.678646 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -71.040 Base-Backbone interact. energy: -0.102 local terms energy: -72.816472 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -19.893 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: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -203.286655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.288350 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.004 local terms energy: -72.053455 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -19.913 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -154.145547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.145547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.214949 (E_RNA) where: Base-Base interactions energy: -97.266 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.148 local terms energy: -56.800640 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.464 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -144.147890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.147890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.246435 (E_RNA) where: Base-Base interactions energy: -78.698 where: short stacking energy: -46.568 Base-Backbone interact. energy: 5.767 local terms energy: -71.315383 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -8.930 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: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -149.045256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.045256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.045256 (E_RNA) where: Base-Base interactions energy: -84.347 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.608 local terms energy: -64.090406 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -133.939941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.939941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.945895 (E_RNA) where: Base-Base interactions energy: -73.688 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.202 local terms energy: -60.055464 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -13.928 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: 76 Temperature: 1.350000 Total energy: -148.634698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.634698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.679336 (E_RNA) where: Base-Base interactions energy: -88.887 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.185 local terms energy: -59.607731 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.759 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -233.538608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.538608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556313 (E_RNA) where: Base-Base interactions energy: -149.709 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.018 local terms energy: -83.829175 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.217 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: 77 Temperature: 0.950000 Total energy: -229.183709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.183709 (E_RNA) where: Base-Base interactions energy: -151.750 where: short stacking energy: -71.678 Base-Backbone interact. energy: 1.000 local terms energy: -78.433525 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -220.994324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.994324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113131 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.860 local terms energy: -77.751847 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.873 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -202.596627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.596627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.093932 (E_RNA) where: Base-Base interactions energy: -130.958 where: short stacking energy: -65.794 Base-Backbone interact. energy: 0.348 local terms energy: -72.484280 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -13.159 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -207.992336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.992336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.992336 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -48.475 Base-Backbone interact. energy: 1.080 local terms energy: -72.801003 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -151.283124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.283124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.283124 (E_RNA) where: Base-Base interactions energy: -92.304 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.068 local terms energy: -58.910574 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -5.592 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -157.080456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.080456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.172013 (E_RNA) where: Base-Base interactions energy: -90.562 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.043 local terms energy: -66.567023 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -12.456 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: 77 Temperature: 1.250000 Total energy: -153.620728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.620728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.180552 (E_RNA) where: Base-Base interactions energy: -104.103 where: short stacking energy: -50.119 Base-Backbone interact. energy: -0.059 local terms energy: -50.018154 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -138.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236214 (E_RNA) where: Base-Base interactions energy: -73.566 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.017 local terms energy: -64.652921 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -9.412 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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -136.782599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.782599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.782599 (E_RNA) where: Base-Base interactions energy: -76.312 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.129 local terms energy: -60.341088 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: -0.000 (S_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: 78 Temperature: 0.900000 Total energy: -224.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.450935 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.023 local terms energy: -70.232585 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -19.035 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -225.358845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.358845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.384525 (E_RNA) where: Base-Base interactions energy: -146.345 where: short stacking energy: -72.106 Base-Backbone interact. energy: -0.068 local terms energy: -78.972056 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -20.613 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -221.925109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.925109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958993 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -68.469 Base-Backbone interact. energy: -0.033 local terms energy: -77.376949 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -21.894 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: 78 Temperature: 1.050000 Total energy: -213.379595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.379595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.514898 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.006 local terms energy: -77.285443 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -19.424 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -205.313937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.313937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.313937 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.003 local terms energy: -67.161869 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -14.633 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -173.300155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.300155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.457231 (E_RNA) where: Base-Base interactions energy: -105.336 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.342 local terms energy: -67.778593 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -12.701 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -148.505015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.505015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.505015 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -51.230 Base-Backbone interact. energy: -0.066 local terms energy: -61.465032 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -149.933666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.933666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.933666 (E_RNA) where: Base-Base interactions energy: -88.470 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.718 local terms energy: -60.745865 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -9.584 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -123.860346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.860346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.860346 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.209 local terms energy: -51.838351 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -5.155 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -144.482819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.482819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.484654 (E_RNA) where: Base-Base interactions energy: -82.873 where: short stacking energy: -43.301 Base-Backbone interact. energy: 0.278 local terms energy: -61.889938 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -8.023 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -228.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.446296 (E_RNA) where: Base-Base interactions energy: -144.013 where: short stacking energy: -71.695 Base-Backbone interact. energy: -0.010 local terms energy: -84.424129 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -21.431 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: 79 Temperature: 0.950000 Total energy: -220.866642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.866642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882565 (E_RNA) where: Base-Base interactions energy: -144.117 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.009 local terms energy: -76.756017 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -19.674 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: 79 Temperature: 1.000000 Total energy: -224.898536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.898536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.958831 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.000 local terms energy: -79.537817 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -20.013 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -205.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.856088 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.033 local terms energy: -74.581591 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -19.005 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -207.549039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.551641 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -61.795 Base-Backbone interact. energy: -0.005 local terms energy: -69.778897 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -19.630 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: 79 Temperature: 1.150000 Total energy: -177.560422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.560422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.560422 (E_RNA) where: Base-Base interactions energy: -107.225 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.105 local terms energy: -70.230825 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -14.659 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -152.282046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.282046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.284380 (E_RNA) where: Base-Base interactions energy: -89.577 where: short stacking energy: -48.066 Base-Backbone interact. energy: -0.105 local terms energy: -62.602492 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -13.869 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: 79 Temperature: 1.250000 Total energy: -144.595304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.595304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.665783 (E_RNA) where: Base-Base interactions energy: -88.785 where: short stacking energy: -37.844 Base-Backbone interact. energy: -0.101 local terms energy: -55.780187 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -7.543 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -134.277614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.277614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.296209 (E_RNA) where: Base-Base interactions energy: -72.966 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.148 local terms energy: -61.182633 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -9.348 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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -136.405834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.405834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.744296 (E_RNA) where: Base-Base interactions energy: -79.011 where: short stacking energy: -37.152 Base-Backbone interact. energy: -0.196 local terms energy: -57.537364 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -232.720879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.720879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.720879 (E_RNA) where: Base-Base interactions energy: -154.290 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.578 local terms energy: -77.852395 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -19.773 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -221.100143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154405 (E_RNA) where: Base-Base interactions energy: -142.062 where: short stacking energy: -61.800 Base-Backbone interact. energy: -0.063 local terms energy: -79.029454 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.279 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -218.974354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.974354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.974354 (E_RNA) where: Base-Base interactions energy: -139.101 where: short stacking energy: -67.195 Base-Backbone interact. energy: -0.275 local terms energy: -79.598171 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -205.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021929 (E_RNA) where: Base-Base interactions energy: -131.315 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.120 local terms energy: -74.586986 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -19.028 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -221.544812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.632437 (E_RNA) where: Base-Base interactions energy: -141.969 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.002 local terms energy: -79.661044 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -22.669 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -178.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.863695 (E_RNA) where: Base-Base interactions energy: -108.692 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.635 local terms energy: -69.537150 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -11.858 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -151.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.712052 (E_RNA) where: Base-Base interactions energy: -92.819 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.076 local terms energy: -58.817034 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -11.279 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -142.544360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544360 (E_RNA) where: Base-Base interactions energy: -85.095 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.246 local terms energy: -57.203007 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -10.284 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -9.216 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -135.413854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.413854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.405504 (E_RNA) where: Base-Base interactions energy: -84.954 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.022 local terms energy: -52.429371 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -110.658482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.658482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.671265 (E_RNA) where: Base-Base interactions energy: -59.400 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.699 local terms energy: -50.571978 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -3.063 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -238.152816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.152816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.162060 (E_RNA) where: Base-Base interactions energy: -153.936 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.016 local terms energy: -84.210593 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -25.413 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -225.998310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.998310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.018870 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.010 local terms energy: -73.569909 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -19.834 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -214.790549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.790549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.975399 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.009 local terms energy: -67.047237 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -17.991 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -210.236591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.236591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.242110 (E_RNA) where: Base-Base interactions energy: -134.176 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.136 local terms energy: -75.929499 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -21.336 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -208.126262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.126262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.126262 (E_RNA) where: Base-Base interactions energy: -133.134 where: short stacking energy: -64.873 Base-Backbone interact. energy: -0.121 local terms energy: -74.871266 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -157.544089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.544089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.548092 (E_RNA) where: Base-Base interactions energy: -96.155 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.090 local terms energy: -61.303033 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -12.274 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: 81 Temperature: 1.200000 Total energy: -194.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.505374 (E_RNA) where: Base-Base interactions energy: -124.510 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.001 local terms energy: -69.994404 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -18.645 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -137.296222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.296222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.296222 (E_RNA) where: Base-Base interactions energy: -76.513 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.001 local terms energy: -60.781899 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -132.319891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.319891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.333515 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.447 local terms energy: -60.314763 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -7.041 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -118.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.523622 (E_RNA) where: Base-Base interactions energy: -67.961 where: short stacking energy: -32.043 Base-Backbone interact. energy: -0.122 local terms energy: -50.440704 where: bonds (distance) C4'-P energy: -3.096 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -4.946 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -228.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.823460 (E_RNA) where: Base-Base interactions energy: -148.747 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.037 local terms energy: -80.039522 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -22.273 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -227.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.083427 (E_RNA) where: Base-Base interactions energy: -148.137 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.038 local terms energy: -78.909279 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -19.953 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -223.847785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.847785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960498 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.023 local terms energy: -75.750045 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.795 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -202.047206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.047206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.076053 (E_RNA) where: Base-Base interactions energy: -126.887 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.049 local terms energy: -76.139697 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -205.412083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.412083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.424660 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.135 local terms energy: -66.399705 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -19.091 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: 82 Temperature: 1.150000 Total energy: -160.195822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.195822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.327379 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -50.361 Base-Backbone interact. energy: -0.013 local terms energy: -63.242898 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -10.919 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -144.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.871643 (E_RNA) where: Base-Base interactions energy: -93.672 where: short stacking energy: -40.573 Base-Backbone interact. energy: -0.691 local terms energy: -50.508508 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -5.101 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: 82 Temperature: 1.250000 Total energy: -135.798585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.798585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.879993 (E_RNA) where: Base-Base interactions energy: -79.771 where: short stacking energy: -39.500 Base-Backbone interact. energy: 0.234 local terms energy: -56.342982 where: bonds (distance) C4'-P energy: -5.342 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -8.593 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: 82 Temperature: 1.300000 Total energy: -142.033341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.033341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033341 (E_RNA) where: Base-Base interactions energy: -81.265 where: short stacking energy: -44.535 Base-Backbone interact. energy: 2.262 local terms energy: -63.030634 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -11.711 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -132.421778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.421778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.421778 (E_RNA) where: Base-Base interactions energy: -73.754 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.105 local terms energy: -58.562686 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -6.505 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -236.260272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.260272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.309684 (E_RNA) where: Base-Base interactions energy: -149.796 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.031 local terms energy: -86.482144 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.088 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: 83 Temperature: 0.950000 Total energy: -228.707452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.707452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.726664 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -72.577 Base-Backbone interact. energy: 0.157 local terms energy: -77.776139 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.249 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -209.223854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.223854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.255617 (E_RNA) where: Base-Base interactions energy: -133.614 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.112 local terms energy: -75.529866 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -16.553 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -200.599295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649497 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.015 local terms energy: -69.160226 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -15.495 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -192.801143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.801143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.801143 (E_RNA) where: Base-Base interactions energy: -135.491 where: short stacking energy: -47.445 Base-Backbone interact. energy: -0.666 local terms energy: -56.644523 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -7.934 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -15.533 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -157.574210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.574210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.339890 (E_RNA) where: Base-Base interactions energy: -95.766 where: short stacking energy: -52.271 Base-Backbone interact. energy: 1.477 local terms energy: -64.051521 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -12.251 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -153.770469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.770469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.770469 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -56.004 Base-Backbone interact. energy: 0.204 local terms energy: -63.053590 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -13.179 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -145.929445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.929445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.086865 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.090 local terms energy: -59.652598 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -122.943011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.943011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218696 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -43.535 Base-Backbone interact. energy: -0.082 local terms energy: -60.718214 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -9.531 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -124.937427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.937427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.963903 (E_RNA) where: Base-Base interactions energy: -71.801 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.127 local terms energy: -53.036133 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -2.030 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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -231.411964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.411964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.411964 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.071 local terms energy: -84.256368 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -233.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.002879 (E_RNA) where: Base-Base interactions energy: -164.423 where: short stacking energy: -79.983 Base-Backbone interact. energy: 0.060 local terms energy: -69.640000 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -19.378 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: 84 Temperature: 1.000000 Total energy: -225.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.458443 (E_RNA) where: Base-Base interactions energy: -147.402 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.027 local terms energy: -78.029780 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.192 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -198.614900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.614900 (E_RNA) where: Base-Base interactions energy: -133.373 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.149 local terms energy: -65.092496 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -9.418 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -219.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.773702 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -78.392 Base-Backbone interact. energy: -0.550 local terms energy: -78.071149 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -196.127166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.127166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144799 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -60.320 Base-Backbone interact. energy: 1.827 local terms energy: -70.074301 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -17.164 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: 84 Temperature: 1.200000 Total energy: -138.799626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.799626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.875077 (E_RNA) where: Base-Base interactions energy: -80.927 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.158 local terms energy: -57.789508 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -10.006 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -151.843260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.843260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.844194 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -37.876 Base-Backbone interact. energy: 0.161 local terms energy: -61.317527 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -5.056 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -119.864798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.864798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.864798 (E_RNA) where: Base-Base interactions energy: -56.739 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.111 local terms energy: -63.015085 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -126.624305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.624305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.723024 (E_RNA) where: Base-Base interactions energy: -67.155 where: short stacking energy: -32.141 Base-Backbone interact. energy: -0.068 local terms energy: -59.499807 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -3.840 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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -236.734016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.734016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.816743 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.001 local terms energy: -82.211885 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -19.063 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: 85 Temperature: 0.950000 Total energy: -235.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644332 (E_RNA) where: Base-Base interactions energy: -155.455 where: short stacking energy: -76.836 Base-Backbone interact. energy: 0.382 local terms energy: -80.571221 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -23.241 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -215.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460739 (E_RNA) where: Base-Base interactions energy: -151.121 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.120 local terms energy: -64.219577 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -17.540 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -210.125350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.125350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.169459 (E_RNA) where: Base-Base interactions energy: -137.576 where: short stacking energy: -68.296 Base-Backbone interact. energy: -0.519 local terms energy: -72.075185 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.052 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -213.500257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.500257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.500257 (E_RNA) where: Base-Base interactions energy: -137.881 where: short stacking energy: -64.354 Base-Backbone interact. energy: -0.843 local terms energy: -74.776632 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -18.609 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -196.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.327254 (E_RNA) where: Base-Base interactions energy: -138.826 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.076 local terms energy: -57.424773 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -15.489 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: 85 Temperature: 1.200000 Total energy: -142.247822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.247822 (E_RNA) where: Base-Base interactions energy: -89.217 where: short stacking energy: -40.255 Base-Backbone interact. energy: 0.749 local terms energy: -53.778918 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -7.014 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -151.848263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.848263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848263 (E_RNA) where: Base-Base interactions energy: -92.235 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.177 local terms energy: -59.436662 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.300000 Total energy: -143.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.023407 (E_RNA) where: Base-Base interactions energy: -87.618 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.101 local terms energy: -55.304645 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -124.717863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.717863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.717863 (E_RNA) where: Base-Base interactions energy: -76.948 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.315 local terms energy: -47.454563 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: -0.000 (S_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: -228.009058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.009058 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.017 local terms energy: -74.718756 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -18.377 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -219.047076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.047076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.065657 (E_RNA) where: Base-Base interactions energy: -152.641 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.928 local terms energy: -65.495959 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -15.523 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -216.758117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758117 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.079 local terms energy: -74.470673 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: -0.000 (S_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: -217.057891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057891 (E_RNA) where: Base-Base interactions energy: -141.406 where: short stacking energy: -63.351 Base-Backbone interact. energy: -0.111 local terms energy: -75.540882 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -19.161 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -196.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.549210 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.089 local terms energy: -71.571130 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -14.685 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: 86 Temperature: 1.150000 Total energy: -195.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.069149 (E_RNA) where: Base-Base interactions energy: -125.798 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.037 local terms energy: -69.234120 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -16.433 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -150.734344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.734344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.734344 (E_RNA) where: Base-Base interactions energy: -86.809 where: short stacking energy: -46.413 Base-Backbone interact. energy: 0.078 local terms energy: -64.003904 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -6.309 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -148.827424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.827424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.827424 (E_RNA) where: Base-Base interactions energy: -85.897 where: short stacking energy: -47.805 Base-Backbone interact. energy: -0.086 local terms energy: -62.843966 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -13.118 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -127.462606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.676318 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -50.526 Base-Backbone interact. energy: -0.128 local terms energy: -51.953335 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -7.382 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -9.379 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -130.809924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.809924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910972 (E_RNA) where: Base-Base interactions energy: -88.123 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.608 local terms energy: -42.179636 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -4.385 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -5.392 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -231.568878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.568878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.583889 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -73.081 Base-Backbone interact. energy: 0.979 local terms energy: -82.493041 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -22.266 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -222.585544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.585544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.736818 (E_RNA) where: Base-Base interactions energy: -149.743 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.057 local terms energy: -72.936966 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -17.390 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -212.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.390702 (E_RNA) where: Base-Base interactions energy: -133.846 where: short stacking energy: -68.690 Base-Backbone interact. energy: -0.032 local terms energy: -79.513078 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 1.162 (S_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: 87 Temperature: 1.050000 Total energy: -212.921015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.138602 (E_RNA) where: Base-Base interactions energy: -136.459 where: short stacking energy: -63.792 Base-Backbone interact. energy: 0.173 local terms energy: -76.852725 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.217 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -194.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.421995 (E_RNA) where: Base-Base interactions energy: -124.334 where: short stacking energy: -63.078 Base-Backbone interact. energy: 0.717 local terms energy: -70.804806 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -18.547 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -160.432073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.432073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.475410 (E_RNA) where: Base-Base interactions energy: -97.662 where: short stacking energy: -56.207 Base-Backbone interact. energy: -0.292 local terms energy: -62.521892 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -11.466 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -208.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.886148 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.480 local terms energy: -64.766276 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -19.160 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: 87 Temperature: 1.250000 Total energy: -142.317273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.322530 (E_RNA) where: Base-Base interactions energy: -87.509 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.106 local terms energy: -54.707290 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -11.377 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -145.990991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.990991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.105526 (E_RNA) where: Base-Base interactions energy: -95.426 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.562 local terms energy: -50.117744 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -6.928 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -129.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.518785 (E_RNA) where: Base-Base interactions energy: -81.789 where: short stacking energy: -46.918 Base-Backbone interact. energy: -0.073 local terms energy: -47.657080 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -5.328 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -224.476473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.476473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.668647 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -73.322 Base-Backbone interact. energy: 1.406 local terms energy: -79.489371 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -21.075 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -231.817546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.817546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.817546 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.014 local terms energy: -79.870033 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -19.505 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -218.717499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.877419 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.071 local terms energy: -67.465166 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -17.946 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -210.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628055 (E_RNA) where: Base-Base interactions energy: -132.826 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.095 local terms energy: -77.706959 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -21.616 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -214.501923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.512626 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.082 local terms energy: -76.469981 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -19.979 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: 88 Temperature: 1.150000 Total energy: -153.023852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.023852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.023852 (E_RNA) where: Base-Base interactions energy: -93.747 where: short stacking energy: -37.331 Base-Backbone interact. energy: 0.444 local terms energy: -59.720347 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -200.930911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.930911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341345 (E_RNA) where: Base-Base interactions energy: -124.524 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.072 local terms energy: -76.744852 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -19.301 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -115.345585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.345585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.345585 (E_RNA) where: Base-Base interactions energy: -66.788 where: short stacking energy: -39.181 Base-Backbone interact. energy: 0.339 local terms energy: -48.896546 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 0.000 (S_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: 88 Temperature: 1.300000 Total energy: -122.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.450170 (E_RNA) where: Base-Base interactions energy: -67.075 where: short stacking energy: -27.550 Base-Backbone interact. energy: 0.823 local terms energy: -56.198431 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -7.582 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -141.524004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.524004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.533776 (E_RNA) where: Base-Base interactions energy: -87.701 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.130 local terms energy: -53.703374 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -9.627 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -7.352 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: 89 Temperature: 0.900000 Total energy: -219.188376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.188376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189620 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.100 local terms energy: -74.946092 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -17.755 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -219.564344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.564344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.564344 (E_RNA) where: Base-Base interactions energy: -145.631 where: short stacking energy: -64.450 Base-Backbone interact. energy: -0.072 local terms energy: -73.861833 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: -0.000 (S_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: 89 Temperature: 1.000000 Total energy: -222.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.226746 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.100 local terms energy: -75.207910 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -19.479 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: 89 Temperature: 1.050000 Total energy: -216.059901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104517 (E_RNA) where: Base-Base interactions energy: -147.870 where: short stacking energy: -69.945 Base-Backbone interact. energy: -0.724 local terms energy: -67.510419 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -16.051 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -213.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.083328 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.088 local terms energy: -78.201608 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -19.203 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -199.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.303042 (E_RNA) where: Base-Base interactions energy: -127.961 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.031 local terms energy: -72.311509 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -147.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.097215 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.120 local terms energy: -62.896985 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -10.673 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -120.856935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.856935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.150816 (E_RNA) where: Base-Base interactions energy: -63.037 where: short stacking energy: -32.280 Base-Backbone interact. energy: -1.204 local terms energy: -56.909872 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -7.361 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: 89 Temperature: 1.300000 Total energy: -131.027083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.027083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.027083 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.906 local terms energy: -53.096262 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -126.437665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.437665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.517877 (E_RNA) where: Base-Base interactions energy: -70.857 where: short stacking energy: -43.914 Base-Backbone interact. energy: -0.208 local terms energy: -55.452959 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -11.039 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -227.649414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.649414 (E_RNA) where: Base-Base interactions energy: -149.581 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.007 local terms energy: -78.061146 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -20.246 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -227.919525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.919525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927487 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.097 local terms energy: -75.177381 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -20.401 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: 90 Temperature: 1.000000 Total energy: -225.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934157 (E_RNA) where: Base-Base interactions energy: -142.498 where: short stacking energy: -71.987 Base-Backbone interact. energy: -0.014 local terms energy: -83.421483 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -21.191 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -212.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.526951 (E_RNA) where: Base-Base interactions energy: -135.661 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.010 local terms energy: -76.856393 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -20.807 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -203.923660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.923660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.951586 (E_RNA) where: Base-Base interactions energy: -130.738 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.288 local terms energy: -72.925300 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -17.488 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -193.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.825967 (E_RNA) where: Base-Base interactions energy: -127.829 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.486 local terms energy: -65.511413 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -15.298 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -137.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.137804 (E_RNA) where: Base-Base interactions energy: -83.855 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.665 local terms energy: -52.617845 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -7.172 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: 90 Temperature: 1.250000 Total energy: -152.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.310495 (E_RNA) where: Base-Base interactions energy: -96.551 where: short stacking energy: -49.363 Base-Backbone interact. energy: -0.199 local terms energy: -55.560662 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -8.571 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -141.138078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.138078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.146648 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.151 local terms energy: -57.283666 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -9.863 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -136.896700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.937035 (E_RNA) where: Base-Base interactions energy: -86.497 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.574 local terms energy: -49.866327 where: bonds (distance) C4'-P energy: -4.406 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -5.062 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -224.545375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.545375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550630 (E_RNA) where: Base-Base interactions energy: -145.724 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.003 local terms energy: -78.823578 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -19.251 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: 91 Temperature: 0.950000 Total energy: -234.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.872724 (E_RNA) where: Base-Base interactions energy: -153.142 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.084 local terms energy: -81.647439 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -20.699 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -216.165238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.165238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.165238 (E_RNA) where: Base-Base interactions energy: -140.224 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.117 local terms energy: -75.823487 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: -0.000 (S_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: 91 Temperature: 1.050000 Total energy: -205.711508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.711508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.870968 (E_RNA) where: Base-Base interactions energy: -138.741 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.730 local terms energy: -66.400078 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -16.732 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -205.776090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.776090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.806721 (E_RNA) where: Base-Base interactions energy: -131.302 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.291 local terms energy: -74.214049 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -15.228 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: 91 Temperature: 1.150000 Total energy: -190.758933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.758933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.758933 (E_RNA) where: Base-Base interactions energy: -121.877 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.340 local terms energy: -68.541565 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -18.394 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -139.596323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.596323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628887 (E_RNA) where: Base-Base interactions energy: -83.844 where: short stacking energy: -46.624 Base-Backbone interact. energy: -0.193 local terms energy: -55.592013 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -9.630 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -142.140104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.140104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.140104 (E_RNA) where: Base-Base interactions energy: -85.584 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.420 local terms energy: -56.136596 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -167.704317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.704317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.046466 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.176 local terms energy: -62.595043 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -16.842 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -123.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.944228 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -37.724 Base-Backbone interact. energy: -0.183 local terms energy: -52.672785 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -9.603 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: 92 Temperature: 0.900000 Total energy: -234.813914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.847185 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.458 local terms energy: -75.080577 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -20.484 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -222.832835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.832835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889893 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -70.530 Base-Backbone interact. energy: -0.003 local terms energy: -77.516948 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -17.331 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -222.071774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.071774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160975 (E_RNA) where: Base-Base interactions energy: -148.494 where: short stacking energy: -72.240 Base-Backbone interact. energy: 0.916 local terms energy: -74.583590 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -21.212 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -202.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.066723 (E_RNA) where: Base-Base interactions energy: -132.745 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.096 local terms energy: -69.226577 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -16.040 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -203.308761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.308761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413806 (E_RNA) where: Base-Base interactions energy: -126.514 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.131 local terms energy: -76.768826 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -13.693 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -150.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.332425 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -51.588 Base-Backbone interact. energy: -1.125 local terms energy: -56.185118 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -12.283 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -175.751856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.751856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.751856 (E_RNA) where: Base-Base interactions energy: -114.469 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.068 local terms energy: -61.214884 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -12.692 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -127.887193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.887193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.892342 (E_RNA) where: Base-Base interactions energy: -72.411 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.091 local terms energy: -55.390773 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -5.932 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -174.693760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.693760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.883841 (E_RNA) where: Base-Base interactions energy: -112.653 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.133 local terms energy: -62.098118 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -113.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.734975 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.032 local terms energy: -56.261878 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -5.280 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -233.172005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.172005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.172005 (E_RNA) where: Base-Base interactions energy: -155.999 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.017 local terms energy: -77.156039 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -226.225321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.225321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.296273 (E_RNA) where: Base-Base interactions energy: -149.091 where: short stacking energy: -63.373 Base-Backbone interact. energy: -0.109 local terms energy: -77.095803 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -21.991 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -214.159841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.159841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.171067 (E_RNA) where: Base-Base interactions energy: -138.507 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.008 local terms energy: -75.655949 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -20.883 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: 93 Temperature: 1.050000 Total energy: -203.084970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.084970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.084970 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.071 local terms energy: -68.567436 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -200.072332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.072332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.096492 (E_RNA) where: Base-Base interactions energy: -130.342 where: short stacking energy: -54.862 Base-Backbone interact. energy: -0.253 local terms energy: -69.501758 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -16.508 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -171.742535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.742535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.762961 (E_RNA) where: Base-Base interactions energy: -109.100 where: short stacking energy: -46.801 Base-Backbone interact. energy: 1.789 local terms energy: -64.451918 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -12.140 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -139.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.605121 (E_RNA) where: Base-Base interactions energy: -75.402 where: short stacking energy: -34.491 Base-Backbone interact. energy: -0.543 local terms energy: -63.660258 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -7.420 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -180.734609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.734971 (E_RNA) where: Base-Base interactions energy: -113.734 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.056 local terms energy: -66.944924 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -16.233 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -126.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.934789 (E_RNA) where: Base-Base interactions energy: -66.519 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.266 local terms energy: -60.149766 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -7.923 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -120.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.780895 (E_RNA) where: Base-Base interactions energy: -75.484 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.224 local terms energy: -45.073364 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -1.472 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -239.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857462 (E_RNA) where: Base-Base interactions energy: -158.647 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.015 local terms energy: -81.195105 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -21.187 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -225.593245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.593245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.606316 (E_RNA) where: Base-Base interactions energy: -146.945 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.058 local terms energy: -78.602827 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -21.473 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -222.737652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.737652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812465 (E_RNA) where: Base-Base interactions energy: -143.187 where: short stacking energy: -68.606 Base-Backbone interact. energy: 0.060 local terms energy: -79.685107 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -21.472 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -203.866773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.951794 (E_RNA) where: Base-Base interactions energy: -130.819 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.175 local terms energy: -72.957999 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -14.957 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -205.008758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.008758 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.064 local terms energy: -71.035088 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -19.067 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -148.222585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.222585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.237560 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.034 local terms energy: -58.629266 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -10.307 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -173.122923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.122923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.131486 (E_RNA) where: Base-Base interactions energy: -114.230 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.129 local terms energy: -58.772756 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -1.996 tors. eta vs tors. theta energy: -12.643 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -143.588921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.588921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.588921 (E_RNA) where: Base-Base interactions energy: -100.755 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.451 local terms energy: -42.382973 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: 1.196 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -110.141847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.141847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204631 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -38.148 Base-Backbone interact. energy: -0.102 local terms energy: -46.014869 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -4.075 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -147.008788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.008788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.008788 (E_RNA) where: Base-Base interactions energy: -86.920 where: short stacking energy: -50.423 Base-Backbone interact. energy: -0.009 local terms energy: -60.080152 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -7.863 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -230.124752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124752 (E_RNA) where: Base-Base interactions energy: -155.417 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.012 local terms energy: -74.696276 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -234.865732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.865732 (E_RNA) where: Base-Base interactions energy: -152.518 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.023 local terms energy: -82.324252 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -217.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.418788 (E_RNA) where: Base-Base interactions energy: -134.335 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.083 local terms energy: -83.000414 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -204.366803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.366803 (E_RNA) where: Base-Base interactions energy: -138.093 where: short stacking energy: -62.537 Base-Backbone interact. energy: -0.494 local terms energy: -65.779806 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -17.396 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -207.765621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.765621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.917411 (E_RNA) where: Base-Base interactions energy: -134.710 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.001 local terms energy: -73.206785 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.273 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -178.937783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.937783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.954504 (E_RNA) where: Base-Base interactions energy: -110.934 where: short stacking energy: -55.864 Base-Backbone interact. energy: 0.027 local terms energy: -68.047526 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -12.811 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -143.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.890242 (E_RNA) where: Base-Base interactions energy: -85.984 where: short stacking energy: -46.669 Base-Backbone interact. energy: -0.224 local terms energy: -57.681756 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -9.137 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -153.475464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.475464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.662992 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -49.712 Base-Backbone interact. energy: 0.243 local terms energy: -54.033529 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -7.202 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -133.150249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.150249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.150249 (E_RNA) where: Base-Base interactions energy: -74.195 where: short stacking energy: -32.729 Base-Backbone interact. energy: -0.086 local terms energy: -58.869056 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -4.524 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -131.856348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.856348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.881773 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.829 local terms energy: -61.657242 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -4.832 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -238.019954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.019954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.137912 (E_RNA) where: Base-Base interactions energy: -154.637 where: short stacking energy: -79.585 Base-Backbone interact. energy: 0.092 local terms energy: -83.593057 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -22.679 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -219.424674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424674 (E_RNA) where: Base-Base interactions energy: -143.091 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.385 local terms energy: -75.948864 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -16.739 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -207.503171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.503171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.437123 (E_RNA) where: Base-Base interactions energy: -134.294 where: short stacking energy: -67.330 Base-Backbone interact. energy: -0.031 local terms energy: -74.112253 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.934 (S_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: 96 Temperature: 1.050000 Total energy: -205.304211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.304211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.304380 (E_RNA) where: Base-Base interactions energy: -146.328 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.481 local terms energy: -58.494471 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -211.064839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.128197 (E_RNA) where: Base-Base interactions energy: -140.370 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.084 local terms energy: -70.674304 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -22.213 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -177.600537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.600537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.696751 (E_RNA) where: Base-Base interactions energy: -120.029 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.150 local terms energy: -57.517220 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -9.848 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -193.080882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.080882 (E_RNA) where: Base-Base interactions energy: -130.321 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.108 local terms energy: -62.651745 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -16.529 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -144.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.713641 (E_RNA) where: Base-Base interactions energy: -83.558 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.182 local terms energy: -60.973339 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -7.403 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -139.463929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.463929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.535259 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.019 local terms energy: -58.727111 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -3.809 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -126.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.644204 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.535 local terms energy: -54.134293 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -7.199 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -232.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.504245 (E_RNA) where: Base-Base interactions energy: -150.851 where: short stacking energy: -76.602 Base-Backbone interact. energy: 0.857 local terms energy: -82.510716 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -22.197 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -211.814987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.049363 (E_RNA) where: Base-Base interactions energy: -133.751 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.048 local terms energy: -79.249730 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -217.173143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.173143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.173143 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -71.099 Base-Backbone interact. energy: -0.013 local terms energy: -70.186457 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -224.448697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.448697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.471815 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.001 local terms energy: -74.745467 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -22.389 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -198.499512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.499512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.499512 (E_RNA) where: Base-Base interactions energy: -130.270 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.284 local terms energy: -67.945030 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -14.232 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -213.947212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.974171 (E_RNA) where: Base-Base interactions energy: -136.968 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.377 local terms energy: -76.629210 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -19.880 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -187.833308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.833308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.845561 (E_RNA) where: Base-Base interactions energy: -126.448 where: short stacking energy: -57.064 Base-Backbone interact. energy: -0.103 local terms energy: -61.294965 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -14.842 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: 97 Temperature: 1.250000 Total energy: -195.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.902495 (E_RNA) where: Base-Base interactions energy: -131.709 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.386 local terms energy: -63.806836 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -18.355 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -123.136288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.137402 (E_RNA) where: Base-Base interactions energy: -79.204 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.661 local terms energy: -43.271917 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -1.619 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: 97 Temperature: 1.350000 Total energy: -138.501187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.501187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.518468 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.110 local terms energy: -50.733041 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -2.882 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -223.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.661361 (E_RNA) where: Base-Base interactions energy: -151.222 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.247 local terms energy: -72.192496 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -20.451 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -214.364247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.364247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.773374 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.572 local terms energy: -71.295165 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -216.504585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.504585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.593647 (E_RNA) where: Base-Base interactions energy: -146.133 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.024 local terms energy: -70.436620 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -20.360 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -217.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693541 (E_RNA) where: Base-Base interactions energy: -141.511 where: short stacking energy: -72.931 Base-Backbone interact. energy: -0.046 local terms energy: -76.136787 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -20.932 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -216.154876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.154876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.166072 (E_RNA) where: Base-Base interactions energy: -140.557 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.147 local terms energy: -75.461757 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -20.247 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -144.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.893190 (E_RNA) where: Base-Base interactions energy: -92.851 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.038 local terms energy: -52.004634 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -8.291 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -183.623081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.623081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.049717 (E_RNA) where: Base-Base interactions energy: -117.045 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.001 local terms energy: -68.003769 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -19.570 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -148.723863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.723863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.723863 (E_RNA) where: Base-Base interactions energy: -81.441 where: short stacking energy: -41.103 Base-Backbone interact. energy: -1.034 local terms energy: -66.248507 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -13.232 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -124.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.284520 (E_RNA) where: Base-Base interactions energy: -70.552 where: short stacking energy: -32.454 Base-Backbone interact. energy: 0.357 local terms energy: -54.089638 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -4.659 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: 98 Temperature: 1.350000 Total energy: -131.173830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.173830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285794 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -43.439 Base-Backbone interact. energy: -0.603 local terms energy: -54.575339 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -12.626 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: 99 Temperature: 0.900000 Total energy: -231.259629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.259629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.259629 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.021 local terms energy: -71.898921 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: -0.000 (S_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: 99 Temperature: 0.950000 Total energy: -232.746369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.746369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.746369 (E_RNA) where: Base-Base interactions energy: -147.869 where: short stacking energy: -79.487 Base-Backbone interact. energy: -0.000 local terms energy: -84.877695 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -220.587777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.587777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616727 (E_RNA) where: Base-Base interactions energy: -143.160 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.205 local terms energy: -77.251525 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -17.510 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -219.460812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.460812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.460812 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.011 local terms energy: -80.014967 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -21.011 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -211.209294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.250840 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.010 local terms energy: -75.132319 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -16.968 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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -197.977789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.979380 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -64.313 Base-Backbone interact. energy: -0.049 local terms energy: -68.508366 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -5.878 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.566 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -153.614397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.614397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.625154 (E_RNA) where: Base-Base interactions energy: -84.879 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.007 local terms energy: -68.739244 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -13.443 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -141.791116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.791116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.791116 (E_RNA) where: Base-Base interactions energy: -90.999 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.093 local terms energy: -50.699230 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -6.003 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -11.413 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -138.708739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.708739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.708739 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.056 local terms energy: -58.921159 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -139.255569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.255569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.344018 (E_RNA) where: Base-Base interactions energy: -86.694 where: short stacking energy: -43.307 Base-Backbone interact. energy: -0.420 local terms energy: -52.229786 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -8.668 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: 100 Temperature: 0.900000 Total energy: -238.786132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.880663 (E_RNA) where: Base-Base interactions energy: -151.459 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.617 local terms energy: -86.804494 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -21.837 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -231.131494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.356949 (E_RNA) where: Base-Base interactions energy: -154.743 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.015 local terms energy: -76.599028 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -23.859 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -213.496069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.496069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.901088 (E_RNA) where: Base-Base interactions energy: -142.959 where: short stacking energy: -69.337 Base-Backbone interact. energy: -0.028 local terms energy: -70.913834 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -215.644212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.715701 (E_RNA) where: Base-Base interactions energy: -144.111 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.256 local terms energy: -71.348763 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -206.739043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793146 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.035 local terms energy: -71.677218 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.457 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -202.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998532 (E_RNA) where: Base-Base interactions energy: -137.437 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.009 local terms energy: -65.552807 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -20.604 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: 100 Temperature: 1.200000 Total energy: -174.007018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.007018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.007018 (E_RNA) where: Base-Base interactions energy: -105.766 where: short stacking energy: -55.022 Base-Backbone interact. energy: -0.173 local terms energy: -68.067211 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -16.943 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -145.180607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.181560 (E_RNA) where: Base-Base interactions energy: -85.355 where: short stacking energy: -49.340 Base-Backbone interact. energy: -0.063 local terms energy: -59.763733 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -9.069 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -132.516733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.516733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.559213 (E_RNA) where: Base-Base interactions energy: -76.901 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.107 local terms energy: -55.551362 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -9.480 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -131.582503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.658432 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.132 local terms energy: -50.400529 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -3.167 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -221.415883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.415883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496251 (E_RNA) where: Base-Base interactions energy: -140.695 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.366 local terms energy: -80.435283 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -20.396 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -223.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090392 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -69.088 Base-Backbone interact. energy: -0.190 local terms energy: -74.671260 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -18.991 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -220.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.902190 (E_RNA) where: Base-Base interactions energy: -144.287 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.005 local terms energy: -76.610834 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -207.379597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.379597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.632657 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.114 local terms energy: -77.700867 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -22.087 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -214.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.135726 (E_RNA) where: Base-Base interactions energy: -147.090 where: short stacking energy: -63.244 Base-Backbone interact. energy: -0.018 local terms energy: -68.026969 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -17.104 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -193.273975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.273975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.450407 (E_RNA) where: Base-Base interactions energy: -123.067 where: short stacking energy: -57.790 Base-Backbone interact. energy: -0.434 local terms energy: -69.950312 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -15.930 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: 101 Temperature: 1.200000 Total energy: -207.171443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.171443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.382381 (E_RNA) where: Base-Base interactions energy: -130.053 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.002 local terms energy: -77.327364 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.475 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -122.790598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.790598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.908213 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.220 local terms energy: -58.690624 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.909 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: 101 Temperature: 1.300000 Total energy: -142.247094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.247094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.247094 (E_RNA) where: Base-Base interactions energy: -82.835 where: short stacking energy: -42.346 Base-Backbone interact. energy: 1.157 local terms energy: -60.569147 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 1.449 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.950665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.981681 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.283 local terms energy: -60.641269 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -4.940 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -223.533623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.533623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547371 (E_RNA) where: Base-Base interactions energy: -149.040 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.086 local terms energy: -74.421308 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.027 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -233.291448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.363548 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.001 local terms energy: -81.650424 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.956 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: 102 Temperature: 1.000000 Total energy: -216.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.426646 (E_RNA) where: Base-Base interactions energy: -140.992 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.421 local terms energy: -75.013038 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -18.279 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -196.592835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.592835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.114481 (E_RNA) where: Base-Base interactions energy: -128.215 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.076 local terms energy: -68.823771 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -17.187 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: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -205.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.372335 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -58.298 Base-Backbone interact. energy: 0.691 local terms energy: -73.121260 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -13.885 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -204.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.889417 (E_RNA) where: Base-Base interactions energy: -128.252 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.021 local terms energy: -76.616254 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -175.381400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.381400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.455013 (E_RNA) where: Base-Base interactions energy: -107.143 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.078 local terms energy: -68.233962 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -15.609 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: 102 Temperature: 1.250000 Total energy: -129.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.060470 (E_RNA) where: Base-Base interactions energy: -78.580 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.188 local terms energy: -50.292567 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -8.118 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -147.570041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.570041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.570041 (E_RNA) where: Base-Base interactions energy: -100.850 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.061 local terms energy: -46.659036 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -4.582 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -80.500088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.500088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.731533 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -16.813 Base-Backbone interact. energy: -0.078 local terms energy: -45.887731 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -5.739 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 2.231 (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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -217.395100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.492392 (E_RNA) where: Base-Base interactions energy: -143.775 where: short stacking energy: -68.777 Base-Backbone interact. energy: 0.100 local terms energy: -73.817509 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -15.199 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -232.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.892894 (E_RNA) where: Base-Base interactions energy: -154.053 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.012 local terms energy: -78.827636 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -22.508 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -221.854201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.865255 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.003 local terms energy: -74.410355 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.343 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -220.471631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.539696 (E_RNA) where: Base-Base interactions energy: -139.817 where: short stacking energy: -66.725 Base-Backbone interact. energy: -0.131 local terms energy: -80.591126 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -21.982 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: 103 Temperature: 1.100000 Total energy: -211.540655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.546109 (E_RNA) where: Base-Base interactions energy: -135.349 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.246 local terms energy: -75.950896 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -21.122 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -197.219197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.219197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.219197 (E_RNA) where: Base-Base interactions energy: -128.006 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.431 local terms energy: -68.781919 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -15.585 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: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -152.285844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.285844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.306817 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -42.813 Base-Backbone interact. energy: -0.450 local terms energy: -62.947794 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -12.869 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -141.128035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.128035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.299697 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.238 local terms energy: -56.981664 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -6.409 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -134.911162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.911162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.938747 (E_RNA) where: Base-Base interactions energy: -75.142 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.045 local terms energy: -59.751614 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -7.951 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -106.500382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.500382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.097651 (E_RNA) where: Base-Base interactions energy: -47.799 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.039 local terms energy: -60.259619 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -237.708130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.708130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.825771 (E_RNA) where: Base-Base interactions energy: -155.002 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.123 local terms energy: -82.700398 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -24.489 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -226.737214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.737214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.880853 (E_RNA) where: Base-Base interactions energy: -143.854 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.603 local terms energy: -82.424074 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -22.961 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -221.164963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.164963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.207903 (E_RNA) where: Base-Base interactions energy: -137.915 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.000 local terms energy: -83.292261 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -21.557 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -205.002929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.002929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.019645 (E_RNA) where: Base-Base interactions energy: -145.033 where: short stacking energy: -71.657 Base-Backbone interact. energy: 0.317 local terms energy: -60.304005 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -19.927 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -202.404436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.404436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.415564 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.605 local terms energy: -69.737478 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -18.933 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -207.040762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.040762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.152460 (E_RNA) where: Base-Base interactions energy: -131.851 where: short stacking energy: -60.818 Base-Backbone interact. energy: 0.462 local terms energy: -75.762525 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.059 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -157.226333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.226333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.228381 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.024 local terms energy: -66.668166 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -14.599 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: 104 Temperature: 1.250000 Total energy: -134.559416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.559416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.604241 (E_RNA) where: Base-Base interactions energy: -81.322 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.158 local terms energy: -53.124252 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -4.955 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: 104 Temperature: 1.300000 Total energy: -135.774316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.774316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.833106 (E_RNA) where: Base-Base interactions energy: -85.215 where: short stacking energy: -42.633 Base-Backbone interact. energy: -0.724 local terms energy: -49.894251 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -6.797 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.917098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.917098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.938416 (E_RNA) where: Base-Base interactions energy: -89.634 where: short stacking energy: -45.730 Base-Backbone interact. energy: 0.843 local terms energy: -47.147705 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -7.955 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -234.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.344879 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.002 local terms energy: -77.101912 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.212 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -232.372755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372755 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -68.069 Base-Backbone interact. energy: -0.010 local terms energy: -85.101149 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.000000 Total energy: -222.203728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203728 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.001 local terms energy: -80.850901 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -212.761446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.761446 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.493 local terms energy: -72.321467 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -11.732 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -195.582619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.582619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596725 (E_RNA) where: Base-Base interactions energy: -124.503 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.548 local terms energy: -70.546533 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -17.000 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -188.187236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.189679 (E_RNA) where: Base-Base interactions energy: -121.057 where: short stacking energy: -50.533 Base-Backbone interact. energy: 0.082 local terms energy: -67.214361 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -11.623 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: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -160.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.664862 (E_RNA) where: Base-Base interactions energy: -94.934 where: short stacking energy: -51.701 Base-Backbone interact. energy: -0.181 local terms energy: -65.550235 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -12.332 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -134.310513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.310513 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -36.417 Base-Backbone interact. energy: -0.023 local terms energy: -51.679563 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -125.426278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.426278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.426278 (E_RNA) where: Base-Base interactions energy: -80.618 where: short stacking energy: -35.547 Base-Backbone interact. energy: 0.449 local terms energy: -45.258072 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -1.629 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -130.464932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.464932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.464932 (E_RNA) where: Base-Base interactions energy: -74.764 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.031 local terms energy: -55.669484 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: -0.000 (S_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: 106 Temperature: 0.900000 Total energy: -223.440084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.440084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.519019 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.014 local terms energy: -79.182318 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.809 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -223.207577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.224527 (E_RNA) where: Base-Base interactions energy: -143.889 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.065 local terms energy: -79.270904 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -16.800 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: 106 Temperature: 1.000000 Total energy: -214.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.091237 (E_RNA) where: Base-Base interactions energy: -132.110 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.002 local terms energy: -81.979851 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.993 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -210.253359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.253359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.253359 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.001 local terms energy: -71.690945 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -19.668 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -205.956413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.956413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.026550 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.005 local terms energy: -74.124785 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -15.045 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -197.213723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.213723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.260058 (E_RNA) where: Base-Base interactions energy: -132.141 where: short stacking energy: -59.683 Base-Backbone interact. energy: -0.007 local terms energy: -65.112372 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -14.139 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -161.139066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.139066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.139066 (E_RNA) where: Base-Base interactions energy: -99.792 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.282 local terms energy: -61.065237 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -13.283 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -151.287501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.287501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287501 (E_RNA) where: Base-Base interactions energy: -88.299 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.310 local terms energy: -62.678660 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: -0.000 (S_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: -141.578003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.578003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.617995 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -54.561 Base-Backbone interact. energy: -0.053 local terms energy: -53.549141 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -11.960 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: 106 Temperature: 1.350000 Total energy: -133.515488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.515488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.544604 (E_RNA) where: Base-Base interactions energy: -71.122 where: short stacking energy: -37.248 Base-Backbone interact. energy: -0.252 local terms energy: -62.170383 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -6.016 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: 107 Temperature: 0.900000 Total energy: -236.426980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.426980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.426980 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.641 local terms energy: -78.624430 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_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: 107 Temperature: 0.950000 Total energy: -219.716399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716399 (E_RNA) where: Base-Base interactions energy: -140.441 where: short stacking energy: -66.125 Base-Backbone interact. energy: -0.030 local terms energy: -79.245193 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -22.454 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: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -222.871311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.871311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.871311 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -69.764 Base-Backbone interact. energy: -0.001 local terms energy: -78.000598 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -18.457 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -191.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.687349 (E_RNA) where: Base-Base interactions energy: -127.114 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.028 local terms energy: -64.544554 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -8.420 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -207.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588640 (E_RNA) where: Base-Base interactions energy: -136.500 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.022 local terms energy: -71.067031 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -211.532160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.532160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.532160 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.217 local terms energy: -71.013453 where: bonds (distance) C4'-P energy: -7.725 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -21.850 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -146.769860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.769860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.826631 (E_RNA) where: Base-Base interactions energy: -85.093 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.173 local terms energy: -61.560407 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -7.758 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: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -147.470896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470896 (E_RNA) where: Base-Base interactions energy: -79.516 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.041 local terms energy: -67.913643 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -144.197944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.197944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.726834 (E_RNA) where: Base-Base interactions energy: -91.970 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.081 local terms energy: -52.675736 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -129.165635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.165635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.186011 (E_RNA) where: Base-Base interactions energy: -77.888 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.108 local terms energy: -51.190097 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -8.727 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -221.866970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.866970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891349 (E_RNA) where: Base-Base interactions energy: -148.074 where: short stacking energy: -63.970 Base-Backbone interact. energy: -0.871 local terms energy: -72.946705 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -14.082 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -227.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.727530 (E_RNA) where: Base-Base interactions energy: -151.021 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.001 local terms energy: -76.705196 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -20.932 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -206.027702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.027702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027702 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.294 local terms energy: -67.090084 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -218.824967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.852360 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.001 local terms energy: -81.250104 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -22.388 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -209.586239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.586239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.586239 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.053 local terms energy: -67.910009 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: -0.000 (S_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: 108 Temperature: 1.150000 Total energy: -199.721749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.721749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.828215 (E_RNA) where: Base-Base interactions energy: -129.248 where: short stacking energy: -58.376 Base-Backbone interact. energy: -1.122 local terms energy: -69.458719 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -13.822 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -159.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.830087 (E_RNA) where: Base-Base interactions energy: -95.581 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.110 local terms energy: -64.139760 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -11.074 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: 108 Temperature: 1.250000 Total energy: -156.968273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.968273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.968273 (E_RNA) where: Base-Base interactions energy: -102.049 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.570 local terms energy: -54.349892 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -133.313882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.313882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.313882 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.115 local terms energy: -57.842624 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -6.905 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -115.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.203367 (E_RNA) where: Base-Base interactions energy: -67.341 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.015 local terms energy: -47.847532 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -1.700 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: 109 Temperature: 0.900000 Total energy: -226.686499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.686499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689130 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.093 local terms energy: -80.381373 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -17.420 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -222.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869804 (E_RNA) where: Base-Base interactions energy: -143.737 where: short stacking energy: -69.019 Base-Backbone interact. energy: -0.107 local terms energy: -79.025248 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -20.364 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -203.041285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.041285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.041285 (E_RNA) where: Base-Base interactions energy: -135.520 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.112 local terms energy: -67.409515 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -225.828383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.828383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.863679 (E_RNA) where: Base-Base interactions energy: -150.285 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.105 local terms energy: -75.473798 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -18.659 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -198.527633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.527633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.527633 (E_RNA) where: Base-Base interactions energy: -136.912 where: short stacking energy: -60.096 Base-Backbone interact. energy: -0.077 local terms energy: -61.538640 where: bonds (distance) C4'-P energy: -7.921 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -202.481256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.481256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514690 (E_RNA) where: Base-Base interactions energy: -129.410 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.133 local terms energy: -72.971284 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -18.234 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: 109 Temperature: 1.200000 Total energy: -166.253881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.253881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.355348 (E_RNA) where: Base-Base interactions energy: -106.862 where: short stacking energy: -45.708 Base-Backbone interact. energy: -0.259 local terms energy: -59.233687 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -9.822 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -148.000625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.000625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.048287 (E_RNA) where: Base-Base interactions energy: -92.224 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.038 local terms energy: -55.786472 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -5.200 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935744 (E_RNA) where: Base-Base interactions energy: -81.841 where: short stacking energy: -44.768 Base-Backbone interact. energy: 0.377 local terms energy: -61.471736 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -6.810 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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -127.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.518880 (E_RNA) where: Base-Base interactions energy: -80.914 where: short stacking energy: -36.401 Base-Backbone interact. energy: 0.460 local terms energy: -47.064625 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -3.642 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -228.979243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.979243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.049913 (E_RNA) where: Base-Base interactions energy: -145.871 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.006 local terms energy: -83.173435 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -20.033 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -218.120089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.120089 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -68.183 Base-Backbone interact. energy: -0.333 local terms energy: -75.972977 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -17.577 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -222.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.127859 (E_RNA) where: Base-Base interactions energy: -154.717 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.097 local terms energy: -67.313912 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -20.897 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -203.135125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.135125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.232326 (E_RNA) where: Base-Base interactions energy: -133.779 where: short stacking energy: -53.130 Base-Backbone interact. energy: 0.600 local terms energy: -70.053142 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -13.670 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -209.483027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487376 (E_RNA) where: Base-Base interactions energy: -131.896 where: short stacking energy: -53.951 Base-Backbone interact. energy: 0.445 local terms energy: -78.036499 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -15.780 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -198.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.149785 (E_RNA) where: Base-Base interactions energy: -119.213 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.006 local terms energy: -78.931342 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -19.279 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -148.839879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.986038 (E_RNA) where: Base-Base interactions energy: -88.431 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.186 local terms energy: -60.369086 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -5.004 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -161.203941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.203941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.261546 (E_RNA) where: Base-Base interactions energy: -95.805 where: short stacking energy: -44.520 Base-Backbone interact. energy: -0.002 local terms energy: -65.453862 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -11.728 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -138.016635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.016635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.030737 (E_RNA) where: Base-Base interactions energy: -83.341 where: short stacking energy: -41.271 Base-Backbone interact. energy: -1.159 local terms energy: -53.530489 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -4.368 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -140.683003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.683003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.782304 (E_RNA) where: Base-Base interactions energy: -76.133 where: short stacking energy: -38.160 Base-Backbone interact. energy: 0.046 local terms energy: -64.695273 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -7.419 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -239.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.359102 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.001 local terms energy: -78.519679 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -17.044 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -230.729099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.729099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.756498 (E_RNA) where: Base-Base interactions energy: -152.912 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.113 local terms energy: -77.731560 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -22.275 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -214.680966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.680966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721825 (E_RNA) where: Base-Base interactions energy: -142.052 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.619 local terms energy: -72.050251 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -19.416 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -207.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621652 (E_RNA) where: Base-Base interactions energy: -137.280 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.070 local terms energy: -70.271865 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_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: 111 Temperature: 1.100000 Total energy: -189.581208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.581208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.649759 (E_RNA) where: Base-Base interactions energy: -124.270 where: short stacking energy: -58.220 Base-Backbone interact. energy: -0.130 local terms energy: -65.250286 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -14.424 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -160.373930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.373930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.383281 (E_RNA) where: Base-Base interactions energy: -102.798 where: short stacking energy: -44.159 Base-Backbone interact. energy: 0.220 local terms energy: -57.804856 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -8.321 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -163.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.151113 (E_RNA) where: Base-Base interactions energy: -99.405 where: short stacking energy: -47.068 Base-Backbone interact. energy: 0.017 local terms energy: -63.762811 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -11.497 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -140.353580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.353580 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -52.435 Base-Backbone interact. energy: -0.206 local terms energy: -55.217138 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -8.627 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -112.966709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.966709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018754 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.275 local terms energy: -52.499535 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: 2.180 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -134.461943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.668244 (E_RNA) where: Base-Base interactions energy: -79.449 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.177 local terms energy: -55.042352 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -8.412 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -233.867910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.110827 (E_RNA) where: Base-Base interactions energy: -153.753 where: short stacking energy: -79.091 Base-Backbone interact. energy: 0.280 local terms energy: -80.638106 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -216.985694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.985694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.985694 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.188 local terms energy: -77.478900 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: -0.000 (S_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: 112 Temperature: 1.000000 Total energy: -219.639247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.639247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.715665 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.102 local terms energy: -81.310645 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -18.996 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -214.806748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.806748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.806748 (E_RNA) where: Base-Base interactions energy: -140.614 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.056 local terms energy: -74.136794 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_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: 112 Temperature: 1.100000 Total energy: -175.387692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.387692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.393081 (E_RNA) where: Base-Base interactions energy: -108.700 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.352 local terms energy: -66.341322 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -6.352 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -166.920395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.920395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.960027 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -52.070 Base-Backbone interact. energy: -0.399 local terms energy: -73.024462 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -14.679 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: 112 Temperature: 1.200000 Total energy: -156.686998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.686998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.708626 (E_RNA) where: Base-Base interactions energy: -87.396 where: short stacking energy: -46.740 Base-Backbone interact. energy: -0.110 local terms energy: -69.201801 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -16.251 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -142.340162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.340162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.465581 (E_RNA) where: Base-Base interactions energy: -85.414 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.046 local terms energy: -57.004895 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -11.320 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -150.127916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.133952 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.006 local terms energy: -58.726972 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -13.269 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -131.367237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.367237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558157 (E_RNA) where: Base-Base interactions energy: -75.954 where: short stacking energy: -51.353 Base-Backbone interact. energy: -0.084 local terms energy: -55.520208 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -233.458519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.601370 (E_RNA) where: Base-Base interactions energy: -154.764 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.105 local terms energy: -78.732092 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -20.958 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: 113 Temperature: 0.950000 Total energy: -229.562362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.953002 (E_RNA) where: Base-Base interactions energy: -154.131 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.689 local terms energy: -75.132141 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -21.638 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -214.266919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.316181 (E_RNA) where: Base-Base interactions energy: -144.810 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.172 local terms energy: -69.333429 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -16.211 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -222.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.977624 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.479 local terms energy: -75.212238 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -17.903 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: 113 Temperature: 1.100000 Total energy: -162.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.876193 (E_RNA) where: Base-Base interactions energy: -103.127 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.110 local terms energy: -59.638803 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -10.460 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -152.692300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.692300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.692300 (E_RNA) where: Base-Base interactions energy: -93.992 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.178 local terms energy: -58.522559 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -143.830699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.830699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.963467 (E_RNA) where: Base-Base interactions energy: -83.099 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.096 local terms energy: -60.769009 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -7.736 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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -153.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.555397 (E_RNA) where: Base-Base interactions energy: -96.712 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.008 local terms energy: -56.834958 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -7.440 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -13.929 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: 113 Temperature: 1.300000 Total energy: -129.669407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782773 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -34.725 Base-Backbone interact. energy: -0.714 local terms energy: -53.766768 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -6.333 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -131.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.059226 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -43.559 Base-Backbone interact. energy: -0.023 local terms energy: -57.453484 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -10.450 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -249.184698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.284854 (E_RNA) where: Base-Base interactions energy: -171.730 where: short stacking energy: -72.731 Base-Backbone interact. energy: -0.371 local terms energy: -77.183681 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -17.544 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: 114 Temperature: 0.950000 Total energy: -223.248423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248423 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.600 local terms energy: -78.036106 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -19.542 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -220.157864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.157864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157864 (E_RNA) where: Base-Base interactions energy: -144.102 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.057 local terms energy: -75.999017 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -15.516 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -226.990921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.990921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.107256 (E_RNA) where: Base-Base interactions energy: -162.332 where: short stacking energy: -69.295 Base-Backbone interact. energy: 1.279 local terms energy: -66.054659 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -17.819 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -162.634881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.634881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634881 (E_RNA) where: Base-Base interactions energy: -99.921 where: short stacking energy: -52.134 Base-Backbone interact. energy: -0.022 local terms energy: -62.692243 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: -0.000 (S_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: 114 Temperature: 1.150000 Total energy: -158.795780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.795780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.795780 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.034 local terms energy: -67.052485 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -11.848 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -161.400794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.400794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490800 (E_RNA) where: Base-Base interactions energy: -95.130 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.025 local terms energy: -66.336327 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.972 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -138.580834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.580834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.580834 (E_RNA) where: Base-Base interactions energy: -83.732 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.511 local terms energy: -54.337616 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -8.105 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -149.187077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.187077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.267882 (E_RNA) where: Base-Base interactions energy: -91.864 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.796 local terms energy: -56.607684 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -11.413 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -113.689745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.689745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.850538 (E_RNA) where: Base-Base interactions energy: -60.583 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.120 local terms energy: -53.148204 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -2.035 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -225.826115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.826115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.833839 (E_RNA) where: Base-Base interactions energy: -144.959 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.045 local terms energy: -80.829092 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -18.999 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: 115 Temperature: 0.950000 Total energy: -224.350083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.350083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.350083 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -72.536 Base-Backbone interact. energy: -0.018 local terms energy: -76.692984 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -20.625 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: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -227.840572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017461 (E_RNA) where: Base-Base interactions energy: -146.682 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.541 local terms energy: -80.793998 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -217.477978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477978 (E_RNA) where: Base-Base interactions energy: -147.397 where: short stacking energy: -66.818 Base-Backbone interact. energy: 1.460 local terms energy: -71.540873 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -18.940 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -168.752749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.752749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.752749 (E_RNA) where: Base-Base interactions energy: -103.395 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.125 local terms energy: -65.232590 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: -0.000 (S_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: -149.141243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.141243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.142246 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.304 local terms energy: -61.873945 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -9.046 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: 115 Temperature: 1.200000 Total energy: -142.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.467838 (E_RNA) where: Base-Base interactions energy: -78.974 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.191 local terms energy: -63.303528 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -141.606656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.606656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610825 (E_RNA) where: Base-Base interactions energy: -82.987 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.007 local terms energy: -58.616512 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -4.424 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: 115 Temperature: 1.300000 Total energy: -129.468518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.468518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669474 (E_RNA) where: Base-Base interactions energy: -83.432 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.509 local terms energy: -45.728614 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: 1.203 tors. eta vs tors. theta energy: -8.290 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -121.676268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.676268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.676268 (E_RNA) where: Base-Base interactions energy: -69.756 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.032 local terms energy: -51.888156 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -5.518 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -238.937725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.937725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.937725 (E_RNA) where: Base-Base interactions energy: -155.820 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.002 local terms energy: -83.115760 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -226.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.967646 (E_RNA) where: Base-Base interactions energy: -147.783 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.012 local terms energy: -79.173060 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -20.090 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -211.977327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.123093 (E_RNA) where: Base-Base interactions energy: -145.880 where: short stacking energy: -61.277 Base-Backbone interact. energy: 1.932 local terms energy: -68.174987 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -13.303 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -213.626425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.626425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704706 (E_RNA) where: Base-Base interactions energy: -139.691 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.005 local terms energy: -74.008340 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -18.183 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -150.759094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.759094 (E_RNA) where: Base-Base interactions energy: -90.765 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.010 local terms energy: -59.984109 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -9.181 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -148.791467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.791467 (E_RNA) where: Base-Base interactions energy: -86.928 where: short stacking energy: -58.504 Base-Backbone interact. energy: -0.105 local terms energy: -61.757876 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -7.532 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -152.950332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.950332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.062866 (E_RNA) where: Base-Base interactions energy: -99.381 where: short stacking energy: -49.683 Base-Backbone interact. energy: -0.121 local terms energy: -53.561432 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -1.739 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -126.188827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.231870 (E_RNA) where: Base-Base interactions energy: -81.505 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.339 local terms energy: -44.387291 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -8.419 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -1.722 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -144.526908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.526908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.526908 (E_RNA) where: Base-Base interactions energy: -91.658 where: short stacking energy: -39.091 Base-Backbone interact. energy: -0.245 local terms energy: -52.624005 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -135.622688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.622688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706692 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.367 local terms energy: -48.001622 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -5.509 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: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -243.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.128916 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.004 local terms energy: -86.955821 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -219.981359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026853 (E_RNA) where: Base-Base interactions energy: -143.053 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.007 local terms energy: -76.967669 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -19.384 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: 117 Temperature: 1.000000 Total energy: -221.042380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075806 (E_RNA) where: Base-Base interactions energy: -141.239 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.025 local terms energy: -79.812056 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -20.016 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -205.376381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.495437 (E_RNA) where: Base-Base interactions energy: -131.747 where: short stacking energy: -64.612 Base-Backbone interact. energy: 0.547 local terms energy: -74.294825 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -19.122 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -164.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.732264 (E_RNA) where: Base-Base interactions energy: -98.308 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.174 local terms energy: -66.250739 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -11.498 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: 117 Temperature: 1.150000 Total energy: -198.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.897389 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.092 local terms energy: -69.485492 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -13.177 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: 117 Temperature: 1.200000 Total energy: -159.957711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.957711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.989370 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -44.332 Base-Backbone interact. energy: -0.383 local terms energy: -66.038335 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -10.069 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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -163.433193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.433193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.696110 (E_RNA) where: Base-Base interactions energy: -101.279 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.131 local terms energy: -62.286060 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -11.090 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -135.724464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.724464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.724464 (E_RNA) where: Base-Base interactions energy: -77.094 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.138 local terms energy: -58.492124 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -135.089273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.089273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.105466 (E_RNA) where: Base-Base interactions energy: -93.961 where: short stacking energy: -41.132 Base-Backbone interact. energy: 0.996 local terms energy: -42.140879 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -4.446 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -10.458 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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -242.030401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.030401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.078841 (E_RNA) where: Base-Base interactions energy: -160.841 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.100 local terms energy: -81.138161 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -23.034 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -226.859792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873772 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.020 local terms energy: -77.741552 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -20.714 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -218.480671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.480671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.480671 (E_RNA) where: Base-Base interactions energy: -144.159 where: short stacking energy: -60.455 Base-Backbone interact. energy: 0.065 local terms energy: -74.386454 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.811 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -204.344953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.344953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.344953 (E_RNA) where: Base-Base interactions energy: -135.329 where: short stacking energy: -63.909 Base-Backbone interact. energy: -0.311 local terms energy: -68.705750 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: -0.000 (S_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: 118 Temperature: 1.100000 Total energy: -199.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.446313 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -60.395 Base-Backbone interact. energy: -0.126 local terms energy: -63.815787 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -15.930 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -165.483771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.483771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.503584 (E_RNA) where: Base-Base interactions energy: -101.363 where: short stacking energy: -52.821 Base-Backbone interact. energy: 0.312 local terms energy: -64.452045 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -10.206 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -161.374826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.374826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.377405 (E_RNA) where: Base-Base interactions energy: -90.254 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.101 local terms energy: -71.022450 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -14.924 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: 118 Temperature: 1.250000 Total energy: -162.213331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.213331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.213331 (E_RNA) where: Base-Base interactions energy: -110.722 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.602 local terms energy: -50.889879 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -9.780 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -142.143547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.143547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.822613 (E_RNA) where: Base-Base interactions energy: -92.152 where: short stacking energy: -43.921 Base-Backbone interact. energy: -0.565 local terms energy: -51.105747 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 1.679 (S_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: 118 Temperature: 1.350000 Total energy: -121.206119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.206119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.245102 (E_RNA) where: Base-Base interactions energy: -78.331 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.188 local terms energy: -42.725974 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -3.409 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -237.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.970997 (E_RNA) where: Base-Base interactions energy: -155.402 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.023 local terms energy: -82.545845 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -22.627 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: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -221.645227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.645227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891566 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.169 local terms energy: -71.860657 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -21.131 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -218.577769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.577769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.606425 (E_RNA) where: Base-Base interactions energy: -142.546 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.020 local terms energy: -76.040350 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.849 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -199.217103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.217103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.429277 (E_RNA) where: Base-Base interactions energy: -124.315 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.802 local terms energy: -74.312344 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -17.102 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -205.442360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.442360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.607003 (E_RNA) where: Base-Base interactions energy: -139.528 where: short stacking energy: -65.968 Base-Backbone interact. energy: 0.289 local terms energy: -66.368042 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -9.448 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -17.716 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -160.591021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.591021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.830114 (E_RNA) where: Base-Base interactions energy: -94.576 where: short stacking energy: -57.735 Base-Backbone interact. energy: -0.027 local terms energy: -66.227238 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -16.034 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -137.412135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.412135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.412135 (E_RNA) where: Base-Base interactions energy: -86.144 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.841 local terms energy: -50.427537 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -143.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.551908 (E_RNA) where: Base-Base interactions energy: -92.574 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.333 local terms energy: -50.644758 where: bonds (distance) C4'-P energy: -7.304 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -3.475 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -143.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470006 (E_RNA) where: Base-Base interactions energy: -86.408 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.078 local terms energy: -56.984165 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -9.429 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -129.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.670587 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.450 local terms energy: -50.475485 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -7.373 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -240.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492810 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.299 local terms energy: -80.819004 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -21.167 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -227.414885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.414885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.505745 (E_RNA) where: Base-Base interactions energy: -147.726 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.002 local terms energy: -79.777915 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.451 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -224.365211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.365211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.365211 (E_RNA) where: Base-Base interactions energy: -154.031 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.101 local terms energy: -70.232926 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -21.633 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -202.104991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.104991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.104991 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.169 local terms energy: -71.059956 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -16.502 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -211.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.643702 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.021 local terms energy: -67.911887 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -158.211342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.211342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.448191 (E_RNA) where: Base-Base interactions energy: -100.072 where: short stacking energy: -55.482 Base-Backbone interact. energy: -0.140 local terms energy: -58.236104 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -11.410 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -161.351267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.351267 (E_RNA) where: Base-Base interactions energy: -96.910 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.162 local terms energy: -64.279089 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -10.359 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -156.632803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.632803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.814871 (E_RNA) where: Base-Base interactions energy: -91.035 where: short stacking energy: -44.520 Base-Backbone interact. energy: 0.097 local terms energy: -65.876490 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -8.093 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -144.782929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.782929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.807335 (E_RNA) where: Base-Base interactions energy: -79.980 where: short stacking energy: -46.910 Base-Backbone interact. energy: 0.388 local terms energy: -65.215870 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -10.840 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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -127.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.759258 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.350 local terms energy: -44.866401 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -5.651 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -242.333732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392793 (E_RNA) where: Base-Base interactions energy: -156.187 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.022 local terms energy: -86.184029 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -24.912 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -234.093133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093133 (E_RNA) where: Base-Base interactions energy: -152.637 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.002 local terms energy: -81.454013 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: -0.000 (S_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: 121 Temperature: 1.000000 Total energy: -218.913457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979598 (E_RNA) where: Base-Base interactions energy: -147.464 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.017 local terms energy: -71.498479 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -19.341 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -221.367349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.367349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.367349 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.099 local terms energy: -75.108703 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -18.013 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -210.375888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392722 (E_RNA) where: Base-Base interactions energy: -136.616 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.900 local terms energy: -72.877345 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.681 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: 121 Temperature: 1.150000 Total energy: -188.267701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.267701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.381006 (E_RNA) where: Base-Base interactions energy: -123.475 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.010 local terms energy: -64.896558 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -8.789 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -18.546 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -159.539519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.539519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.539519 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.030 local terms energy: -59.670053 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -158.485634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.485634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.504285 (E_RNA) where: Base-Base interactions energy: -94.651 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.569 local terms energy: -63.284529 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -14.265 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -132.225955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.225955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.278008 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.027 local terms energy: -57.495854 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -10.485 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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -123.956697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.956697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.957546 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -33.095 Base-Backbone interact. energy: 0.572 local terms energy: -51.841494 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -3.930 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -236.925446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.925446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.925446 (E_RNA) where: Base-Base interactions energy: -151.805 where: short stacking energy: -74.524 Base-Backbone interact. energy: -0.145 local terms energy: -84.976247 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.127 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -228.914047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.914047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.970162 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.438 local terms energy: -80.823061 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.656 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -222.723272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.723272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.723272 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.020 local terms energy: -73.985466 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -22.255 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: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -194.813399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.813399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.032352 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.106 local terms energy: -71.142631 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -11.604 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -209.493163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.493163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661260 (E_RNA) where: Base-Base interactions energy: -133.491 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.074 local terms energy: -76.096979 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -162.168591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.168591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.248927 (E_RNA) where: Base-Base interactions energy: -100.125 where: short stacking energy: -51.365 Base-Backbone interact. energy: 0.260 local terms energy: -62.384167 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -13.085 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -185.244964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.244964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.668710 (E_RNA) where: Base-Base interactions energy: -116.806 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.023 local terms energy: -68.840294 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -16.137 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -156.945441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.945441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.016716 (E_RNA) where: Base-Base interactions energy: -87.604 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.124 local terms energy: -69.288833 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -10.172 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -125.919585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.919585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.958292 (E_RNA) where: Base-Base interactions energy: -80.071 where: short stacking energy: -45.718 Base-Backbone interact. energy: 2.375 local terms energy: -48.262110 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -2.733 tors. eta vs tors. theta energy: -6.510 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -136.324038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.324038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.446347 (E_RNA) where: Base-Base interactions energy: -77.211 where: short stacking energy: -46.929 Base-Backbone interact. energy: -0.467 local terms energy: -58.768432 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -9.969 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -228.483890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.483890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.559119 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.002 local terms energy: -78.400445 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -23.735 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: 123 Temperature: 0.950000 Total energy: -234.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.383568 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -75.676 Base-Backbone interact. energy: 0.886 local terms energy: -84.425020 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -23.648 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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -223.904966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.904966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904966 (E_RNA) where: Base-Base interactions energy: -139.927 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.007 local terms energy: -83.971407 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.149 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -202.100518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.100518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.134152 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.081 local terms energy: -67.601587 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -13.789 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -190.546169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101757 (E_RNA) where: Base-Base interactions energy: -119.024 where: short stacking energy: -58.379 Base-Backbone interact. energy: -0.109 local terms energy: -71.968531 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -12.706 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: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -199.458462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.458462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.741323 (E_RNA) where: Base-Base interactions energy: -119.934 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.006 local terms energy: -79.801713 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -174.101891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.101891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144302 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -59.802 Base-Backbone interact. energy: -0.034 local terms energy: -64.986439 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -14.623 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -150.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725332 (E_RNA) where: Base-Base interactions energy: -93.185 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.281 local terms energy: -57.259085 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -7.516 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -130.335739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.335739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438958 (E_RNA) where: Base-Base interactions energy: -72.704 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.320 local terms energy: -57.415126 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -1.488 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -134.838446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.915186 (E_RNA) where: Base-Base interactions energy: -74.176 where: short stacking energy: -32.633 Base-Backbone interact. energy: 0.447 local terms energy: -61.186096 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -6.648 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -234.367308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.367308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.443418 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -72.647 Base-Backbone interact. energy: -0.016 local terms energy: -76.606784 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -19.939 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -224.668918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.668918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.684619 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.242 local terms energy: -82.558306 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -24.163 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -227.998956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.136380 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.002 local terms energy: -82.551944 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -25.940 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -222.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.804657 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -77.776 Base-Backbone interact. energy: 0.715 local terms energy: -74.851952 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -20.737 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -191.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.618568 (E_RNA) where: Base-Base interactions energy: -118.780 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.242 local terms energy: -72.596718 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -17.645 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -192.517431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.517431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.870678 (E_RNA) where: Base-Base interactions energy: -126.762 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.006 local terms energy: -67.103016 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -9.105 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -174.528281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.528281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.528281 (E_RNA) where: Base-Base interactions energy: -112.183 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.318 local terms energy: -62.027583 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: -0.000 (S_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: 124 Temperature: 1.250000 Total energy: -136.513851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.513851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.513851 (E_RNA) where: Base-Base interactions energy: -81.224 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.238 local terms energy: -55.052378 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -144.729492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.729492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.729492 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.073 local terms energy: -65.998579 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: -0.000 (S_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: 124 Temperature: 1.350000 Total energy: -130.510434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.510434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.741363 (E_RNA) where: Base-Base interactions energy: -76.013 where: short stacking energy: -36.239 Base-Backbone interact. energy: -0.674 local terms energy: -54.054030 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -5.334 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -225.292291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.292291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320610 (E_RNA) where: Base-Base interactions energy: -152.282 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.697 local terms energy: -72.341508 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -17.861 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -231.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848686 (E_RNA) where: Base-Base interactions energy: -149.647 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.300 local terms energy: -81.901632 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -24.540 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -221.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353758 (E_RNA) where: Base-Base interactions energy: -144.214 where: short stacking energy: -69.085 Base-Backbone interact. energy: 1.147 local terms energy: -78.286666 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -20.503 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -217.820210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.841909 (E_RNA) where: Base-Base interactions energy: -134.393 where: short stacking energy: -58.510 Base-Backbone interact. energy: 1.625 local terms energy: -85.074077 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -17.636 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: 125 Temperature: 1.100000 Total energy: -195.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.729324 (E_RNA) where: Base-Base interactions energy: -127.287 where: short stacking energy: -74.115 Base-Backbone interact. energy: 0.092 local terms energy: -69.533976 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -2.773 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -192.827212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.896734 (E_RNA) where: Base-Base interactions energy: -121.618 where: short stacking energy: -58.022 Base-Backbone interact. energy: -0.122 local terms energy: -71.156634 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -16.415 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -163.284900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.284900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.309482 (E_RNA) where: Base-Base interactions energy: -104.464 where: short stacking energy: -41.106 Base-Backbone interact. energy: -2.312 local terms energy: -56.533501 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -10.529 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: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -141.306275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.423091 (E_RNA) where: Base-Base interactions energy: -83.372 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.031 local terms energy: -58.020163 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -5.780 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -123.118839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.118839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.131400 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -45.043 Base-Backbone interact. energy: -0.274 local terms energy: -49.785328 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -8.632 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -7.563 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: 125 Temperature: 1.350000 Total energy: -115.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.036584 (E_RNA) where: Base-Base interactions energy: -61.904 where: short stacking energy: -33.804 Base-Backbone interact. energy: 0.012 local terms energy: -54.144314 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -3.670 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -230.167586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.167586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305686 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.078 local terms energy: -74.462702 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.196 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -214.733047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.733047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.733047 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.253 local terms energy: -75.417918 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.828 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -223.870359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.870359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.932439 (E_RNA) where: Base-Base interactions energy: -148.368 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.008 local terms energy: -75.556787 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -21.668 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -206.290403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.356942 (E_RNA) where: Base-Base interactions energy: -131.725 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.291 local terms energy: -75.341255 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -199.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.038998 (E_RNA) where: Base-Base interactions energy: -130.406 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.073 local terms energy: -69.559739 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -16.481 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -199.394868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.394868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394868 (E_RNA) where: Base-Base interactions energy: -133.642 where: short stacking energy: -61.226 Base-Backbone interact. energy: -1.867 local terms energy: -63.886211 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.200000 Total energy: -144.131238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.131238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.140567 (E_RNA) where: Base-Base interactions energy: -93.987 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.704 local terms energy: -49.449489 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -7.610 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: 126 Temperature: 1.250000 Total energy: -140.641069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.641069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.676085 (E_RNA) where: Base-Base interactions energy: -82.000 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.440 local terms energy: -58.235490 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -7.887 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: 126 Temperature: 1.300000 Total energy: -131.548408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.548408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.548408 (E_RNA) where: Base-Base interactions energy: -76.653 where: short stacking energy: -35.744 Base-Backbone interact. energy: -0.108 local terms energy: -54.788056 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -3.861 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -140.014729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.014729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.099996 (E_RNA) where: Base-Base interactions energy: -86.097 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.419 local terms energy: -53.584389 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -4.442 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: 127 Temperature: 0.900000 Total energy: -222.918016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.918016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.154936 (E_RNA) where: Base-Base interactions energy: -142.140 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.034 local terms energy: -80.980600 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -233.159519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.159519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.162245 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.070 local terms energy: -79.134133 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -17.868 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: 127 Temperature: 1.000000 Total energy: -229.017142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.017142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.102966 (E_RNA) where: Base-Base interactions energy: -145.177 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.002 local terms energy: -83.924075 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -22.967 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -206.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.830024 (E_RNA) where: Base-Base interactions energy: -136.063 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.333 local terms energy: -70.433764 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -17.324 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -191.084930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.084930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.337151 (E_RNA) where: Base-Base interactions energy: -122.692 where: short stacking energy: -63.308 Base-Backbone interact. energy: -0.334 local terms energy: -68.311730 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.475 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -194.356004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.356004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356004 (E_RNA) where: Base-Base interactions energy: -125.877 where: short stacking energy: -51.106 Base-Backbone interact. energy: -0.112 local terms energy: -68.367593 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -13.757 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -147.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.179661 (E_RNA) where: Base-Base interactions energy: -90.905 where: short stacking energy: -45.753 Base-Backbone interact. energy: 2.211 local terms energy: -58.485885 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -5.876 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -138.062308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.294477 (E_RNA) where: Base-Base interactions energy: -78.694 where: short stacking energy: -31.145 Base-Backbone interact. energy: -1.228 local terms energy: -58.373080 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -146.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.551269 (E_RNA) where: Base-Base interactions energy: -91.819 where: short stacking energy: -43.854 Base-Backbone interact. energy: -0.177 local terms energy: -54.555478 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -114.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.003603 (E_RNA) where: Base-Base interactions energy: -63.759 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.270 local terms energy: -50.974743 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -3.878 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -229.121802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246632 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -72.982 Base-Backbone interact. energy: 1.565 local terms energy: -84.988670 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -22.694 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -215.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.766875 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -75.955 Base-Backbone interact. energy: 1.850 local terms energy: -83.219148 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -230.004277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.004277 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.001 local terms energy: -78.909130 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -21.568 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -222.678577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.678577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.678577 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -56.269 Base-Backbone interact. energy: -0.281 local terms energy: -82.029175 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -15.920 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -198.924477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.924477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657470 (E_RNA) where: Base-Base interactions energy: -129.047 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.011 local terms energy: -71.599549 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 1.733 (S_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: 128 Temperature: 1.150000 Total energy: -194.103627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.489060 (E_RNA) where: Base-Base interactions energy: -122.925 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.098 local terms energy: -72.465773 where: bonds (distance) C4'-P energy: -6.587 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 1.385 (S_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: 128 Temperature: 1.200000 Total energy: -154.867988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.867988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.896065 (E_RNA) where: Base-Base interactions energy: -90.232 where: short stacking energy: -46.422 Base-Backbone interact. energy: -0.214 local terms energy: -64.449930 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -11.667 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -131.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.532013 (E_RNA) where: Base-Base interactions energy: -75.924 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.086 local terms energy: -55.521961 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -7.359 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: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -150.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100453 (E_RNA) where: Base-Base interactions energy: -91.105 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.050 local terms energy: -58.945089 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -9.348 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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -145.495714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.495714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.512089 (E_RNA) where: Base-Base interactions energy: -85.417 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.470 local terms energy: -59.624993 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -7.542 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -228.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116953 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -72.764 Base-Backbone interact. energy: -0.142 local terms energy: -75.442816 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -19.751 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -219.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.540539 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -58.440 Base-Backbone interact. energy: -0.011 local terms energy: -75.518688 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -19.986 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -211.331659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.331659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.355443 (E_RNA) where: Base-Base interactions energy: -138.626 where: short stacking energy: -73.649 Base-Backbone interact. energy: 0.007 local terms energy: -72.736891 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -17.919 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -223.837351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.863593 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.010 local terms energy: -80.018654 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -23.881 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: 129 Temperature: 1.100000 Total energy: -201.419007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.521704 (E_RNA) where: Base-Base interactions energy: -132.920 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.419 local terms energy: -68.183571 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -14.295 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -164.332576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.332576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.346169 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -57.702 Base-Backbone interact. energy: 0.088 local terms energy: -63.248817 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -13.633 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: 129 Temperature: 1.200000 Total energy: -186.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.485288 (E_RNA) where: Base-Base interactions energy: -119.721 where: short stacking energy: -53.895 Base-Backbone interact. energy: 0.528 local terms energy: -67.292235 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -15.312 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -173.683291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.683291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.683291 (E_RNA) where: Base-Base interactions energy: -114.494 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.218 local terms energy: -58.971303 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -8.818 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -146.676842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.676842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.941716 (E_RNA) where: Base-Base interactions energy: -89.255 where: short stacking energy: -39.785 Base-Backbone interact. energy: 0.114 local terms energy: -57.800787 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -13.650 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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -119.021694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.021694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.098901 (E_RNA) where: Base-Base interactions energy: -66.861 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.217 local terms energy: -52.021173 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.612 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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -234.132598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.132598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.192089 (E_RNA) where: Base-Base interactions energy: -153.256 where: short stacking energy: -75.801 Base-Backbone interact. energy: -0.682 local terms energy: -80.254350 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -21.215 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -224.764084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.764084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764084 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.001 local terms energy: -74.841083 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_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: 130 Temperature: 1.000000 Total energy: -219.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.247560 (E_RNA) where: Base-Base interactions energy: -147.565 where: short stacking energy: -68.661 Base-Backbone interact. energy: 0.326 local terms energy: -72.008598 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -18.151 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -203.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.934697 (E_RNA) where: Base-Base interactions energy: -133.852 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.192 local terms energy: -69.891176 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -170.365446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.365446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370914 (E_RNA) where: Base-Base interactions energy: -97.947 where: short stacking energy: -60.027 Base-Backbone interact. energy: -0.273 local terms energy: -72.151474 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -15.873 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: 130 Temperature: 1.150000 Total energy: -202.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.228364 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -58.176 Base-Backbone interact. energy: 0.284 local terms energy: -74.392843 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -16.427 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -172.450513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.450513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.450513 (E_RNA) where: Base-Base interactions energy: -105.898 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.650 local terms energy: -65.902394 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -151.044018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.044018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.172458 (E_RNA) where: Base-Base interactions energy: -89.945 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.254 local terms energy: -60.973729 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -7.821 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -139.470545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.470545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.495462 (E_RNA) where: Base-Base interactions energy: -85.991 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.023 local terms energy: -53.481154 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -1.721 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -135.100961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.100961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.432219 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -49.774 Base-Backbone interact. energy: -0.745 local terms energy: -46.357351 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -9.224 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -241.030679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.089415 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -81.487 Base-Backbone interact. energy: -0.001 local terms energy: -85.147675 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -23.006 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -229.423491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.433592 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.037 local terms energy: -76.240979 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -10.832 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -22.517 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -227.328457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.328457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.371775 (E_RNA) where: Base-Base interactions energy: -149.297 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.017 local terms energy: -78.058054 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -21.679 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -213.582780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.582780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.644115 (E_RNA) where: Base-Base interactions energy: -138.399 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.205 local terms energy: -75.039705 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -20.752 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -150.812561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.812561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.018275 (E_RNA) where: Base-Base interactions energy: -87.254 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.163 local terms energy: -63.601065 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -9.510 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -201.607601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.607601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.662781 (E_RNA) where: Base-Base interactions energy: -132.653 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.372 local terms energy: -68.638444 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -16.555 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -151.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.055366 (E_RNA) where: Base-Base interactions energy: -89.110 where: short stacking energy: -47.347 Base-Backbone interact. energy: -0.192 local terms energy: -61.753773 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -12.849 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -137.305459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.305459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.305459 (E_RNA) where: Base-Base interactions energy: -83.113 where: short stacking energy: -38.045 Base-Backbone interact. energy: 0.448 local terms energy: -54.640687 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 1.300000 Total energy: -140.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.226682 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -51.609 Base-Backbone interact. energy: -0.510 local terms energy: -54.492002 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -9.807 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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -131.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.601281 (E_RNA) where: Base-Base interactions energy: -75.282 where: short stacking energy: -37.480 Base-Backbone interact. energy: -0.095 local terms energy: -56.224102 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -6.586 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -241.167419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.167419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405723 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.016 local terms energy: -86.142523 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -21.918 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -226.012540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.012540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.035888 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.031 local terms energy: -81.555721 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -21.297 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -239.440478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.440478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.440478 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -78.767 Base-Backbone interact. energy: 0.383 local terms energy: -83.986977 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -24.760 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -211.522266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.522266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522266 (E_RNA) where: Base-Base interactions energy: -137.505 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.066 local terms energy: -73.950480 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -199.651887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.651887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.677423 (E_RNA) where: Base-Base interactions energy: -135.183 where: short stacking energy: -57.312 Base-Backbone interact. energy: -0.704 local terms energy: -63.790305 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -14.197 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -139.138711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.138711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.164444 (E_RNA) where: Base-Base interactions energy: -78.576 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.160 local terms energy: -60.428622 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -5.289 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -125.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.742343 (E_RNA) where: Base-Base interactions energy: -67.523 where: short stacking energy: -41.677 Base-Backbone interact. energy: 0.446 local terms energy: -58.664566 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -5.080 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -141.911281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.911281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.056953 (E_RNA) where: Base-Base interactions energy: -91.739 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.135 local terms energy: -50.183136 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -4.082 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -143.442006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.442006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.497645 (E_RNA) where: Base-Base interactions energy: -85.556 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.318 local terms energy: -57.624049 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -6.664 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: 132 Temperature: 1.350000 Total energy: -140.102888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.102888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.102888 (E_RNA) where: Base-Base interactions energy: -86.831 where: short stacking energy: -46.010 Base-Backbone interact. energy: 0.665 local terms energy: -53.937327 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -3.995 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -227.064009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.064009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.064009 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.025 local terms energy: -83.159515 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -20.918 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: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -217.309619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.309619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.366770 (E_RNA) where: Base-Base interactions energy: -143.849 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.176 local terms energy: -73.341783 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -11.968 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -227.281402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.281402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.364619 (E_RNA) where: Base-Base interactions energy: -151.235 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.098 local terms energy: -76.030906 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -22.525 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: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -205.614109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.614109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729959 (E_RNA) where: Base-Base interactions energy: -144.724 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.012 local terms energy: -60.993667 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -16.245 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -205.147589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.147589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.147589 (E_RNA) where: Base-Base interactions energy: -129.755 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.289 local terms energy: -75.103644 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -12.991 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -146.024432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.024432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.035724 (E_RNA) where: Base-Base interactions energy: -94.121 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.355 local terms energy: -51.559723 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -6.417 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: 133 Temperature: 1.200000 Total energy: -149.859960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.859960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.859960 (E_RNA) where: Base-Base interactions energy: -93.234 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.937 local terms energy: -55.689608 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -10.188 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -142.255379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.255379 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.009 local terms energy: -59.064433 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: -0.000 (S_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: 133 Temperature: 1.300000 Total energy: -137.584484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.584484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.584484 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.054 local terms energy: -59.638850 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: -0.000 (S_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: 133 Temperature: 1.350000 Total energy: -120.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.893564 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -35.244 Base-Backbone interact. energy: 1.416 local terms energy: -45.711181 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: 1.216 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -231.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.851972 (E_RNA) where: Base-Base interactions energy: -154.791 where: short stacking energy: -65.967 Base-Backbone interact. energy: -1.224 local terms energy: -75.836549 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -19.197 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -220.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204458 (E_RNA) where: Base-Base interactions energy: -144.808 where: short stacking energy: -76.484 Base-Backbone interact. energy: -0.024 local terms energy: -75.372535 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -19.529 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: 134 Temperature: 1.000000 Total energy: -214.558239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.602181 (E_RNA) where: Base-Base interactions energy: -140.683 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.003 local terms energy: -73.916190 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -17.998 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: 134 Temperature: 1.050000 Total energy: -195.190999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.190999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.242094 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.016 local terms energy: -68.061023 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -10.681 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -12.617 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -203.635623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.635623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.651922 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -60.709 Base-Backbone interact. energy: -0.370 local terms energy: -70.335724 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -17.785 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: 134 Temperature: 1.150000 Total energy: -151.234203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.234203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.234203 (E_RNA) where: Base-Base interactions energy: -86.981 where: short stacking energy: -46.944 Base-Backbone interact. energy: -1.040 local terms energy: -63.213160 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -14.662 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -164.348005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.348005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.379814 (E_RNA) where: Base-Base interactions energy: -96.175 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.335 local terms energy: -67.869411 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -9.820 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: 134 Temperature: 1.250000 Total energy: -121.166042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.166042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.393281 (E_RNA) where: Base-Base interactions energy: -75.507 where: short stacking energy: -33.368 Base-Backbone interact. energy: -0.061 local terms energy: -45.826093 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -132.451643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.451643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.486177 (E_RNA) where: Base-Base interactions energy: -77.176 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.339 local terms energy: -54.971325 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -4.033 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -130.027626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.027626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.059115 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.109 local terms energy: -54.924004 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -8.188 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -228.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863273 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.018 local terms energy: -82.558472 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -23.420 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: 135 Temperature: 0.950000 Total energy: -215.150928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.150928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.150928 (E_RNA) where: Base-Base interactions energy: -137.169 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.001 local terms energy: -77.981127 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -18.146 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -213.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.931542 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.015 local terms energy: -68.326558 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -18.553 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -204.914894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.914894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.914894 (E_RNA) where: Base-Base interactions energy: -129.726 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.002 local terms energy: -75.186124 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -19.305 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -191.728608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.728608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.731862 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -59.450 Base-Backbone interact. energy: -0.572 local terms energy: -66.616452 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -14.331 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -171.941686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.941686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.941686 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -53.295 Base-Backbone interact. energy: 0.607 local terms energy: -60.326981 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_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: -145.048431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.048431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.048431 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -48.540 Base-Backbone interact. energy: 3.605 local terms energy: -59.226414 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -6.294 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -142.075741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.075741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.085813 (E_RNA) where: Base-Base interactions energy: -80.158 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.309 local terms energy: -61.618065 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -9.344 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -110.968504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.211563 (E_RNA) where: Base-Base interactions energy: -72.122 where: short stacking energy: -39.193 Base-Backbone interact. energy: -0.510 local terms energy: -38.579187 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: 0.693 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -128.793930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.793930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086076 (E_RNA) where: Base-Base interactions energy: -74.982 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.067 local terms energy: -54.037004 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -230.627652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.627652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.660138 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.012 local terms energy: -80.832343 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -21.082 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -218.961169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.196188 (E_RNA) where: Base-Base interactions energy: -136.509 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.001 local terms energy: -82.685583 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -207.632133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.632133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.632133 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.004 local terms energy: -76.154150 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -19.451 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -219.591912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.591912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591912 (E_RNA) where: Base-Base interactions energy: -144.646 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.252 local terms energy: -74.694059 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -20.258 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -181.510956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.510956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.510971 (E_RNA) where: Base-Base interactions energy: -105.544 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.313 local terms energy: -75.654251 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.685 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -163.814841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.814841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.850763 (E_RNA) where: Base-Base interactions energy: -100.449 where: short stacking energy: -44.954 Base-Backbone interact. energy: -1.046 local terms energy: -62.355261 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -13.835 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -168.407484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.407484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.429687 (E_RNA) where: Base-Base interactions energy: -104.804 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.023 local terms energy: -63.602592 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -11.645 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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -137.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.662359 (E_RNA) where: Base-Base interactions energy: -78.016 where: short stacking energy: -38.820 Base-Backbone interact. energy: 0.655 local terms energy: -60.300791 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -3.678 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: 136 Temperature: 1.300000 Total energy: -136.092173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.092173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.184461 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.953 local terms energy: -55.718157 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -7.323 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: 136 Temperature: 1.350000 Total energy: -119.309208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309208 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -37.463 Base-Backbone interact. energy: 0.830 local terms energy: -46.904279 where: bonds (distance) C4'-P energy: -7.599 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -235.269833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.270610 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.010 local terms energy: -78.747433 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -24.169 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -231.276610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.276610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422151 (E_RNA) where: Base-Base interactions energy: -153.945 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.092 local terms energy: -77.384304 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.128 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -228.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.302056 (E_RNA) where: Base-Base interactions energy: -147.915 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.011 local terms energy: -80.376001 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -20.375 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -211.345833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.386242 (E_RNA) where: Base-Base interactions energy: -140.626 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.071 local terms energy: -70.689545 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -17.492 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -188.936407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.936407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.957792 (E_RNA) where: Base-Base interactions energy: -119.838 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.418 local terms energy: -68.701736 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -12.374 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -138.366982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.381063 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.389 local terms energy: -56.010074 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -1.683 tors. eta vs tors. theta energy: -9.591 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: 137 Temperature: 1.200000 Total energy: -160.030669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.030669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.030669 (E_RNA) where: Base-Base interactions energy: -101.750 where: short stacking energy: -60.572 Base-Backbone interact. energy: 0.460 local terms energy: -58.740576 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_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: 137 Temperature: 1.250000 Total energy: -125.569971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.569971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.810011 (E_RNA) where: Base-Base interactions energy: -71.050 where: short stacking energy: -41.442 Base-Backbone interact. energy: 0.514 local terms energy: -55.273900 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -5.166 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -144.389953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.389953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.417437 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -46.099 Base-Backbone interact. energy: -0.134 local terms energy: -54.545064 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -10.167 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -135.068360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.068360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.068360 (E_RNA) where: Base-Base interactions energy: -83.201 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.110 local terms energy: -51.756985 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -235.192658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.192658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.192658 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.020 local terms energy: -85.763229 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.515 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -223.093339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.093339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.093339 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.000 local terms energy: -79.963291 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -21.366 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -228.731431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137269 (E_RNA) where: Base-Base interactions energy: -147.198 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.043 local terms energy: -81.896076 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -202.893211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.893211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948616 (E_RNA) where: Base-Base interactions energy: -129.999 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.013 local terms energy: -72.936335 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.324 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -153.719850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.719850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.756327 (E_RNA) where: Base-Base interactions energy: -95.956 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.142 local terms energy: -57.658215 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -6.933 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -154.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.855377 (E_RNA) where: Base-Base interactions energy: -94.692 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.192 local terms energy: -59.971780 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -175.348054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.348054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.348054 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.038 local terms energy: -54.056897 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -8.279 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 1.250000 Total energy: -136.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.192184 (E_RNA) where: Base-Base interactions energy: -77.955 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.280 local terms energy: -57.957312 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -10.827 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: 138 Temperature: 1.300000 Total energy: -125.043127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.043127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.093792 (E_RNA) where: Base-Base interactions energy: -72.698 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.052 local terms energy: -52.343517 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -4.003 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -134.066653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.066653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.170594 (E_RNA) where: Base-Base interactions energy: -85.847 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.116 local terms energy: -48.207953 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -8.522 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -5.040 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -225.773949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.773949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.775780 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -73.873 Base-Backbone interact. energy: -0.061 local terms energy: -77.442506 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -19.962 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -228.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.311007 (E_RNA) where: Base-Base interactions energy: -142.178 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.007 local terms energy: -86.126736 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -22.348 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -217.893444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.893444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.926331 (E_RNA) where: Base-Base interactions energy: -143.185 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.024 local terms energy: -74.717573 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -21.242 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -207.602479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.606092 (E_RNA) where: Base-Base interactions energy: -137.795 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.089 local terms energy: -69.722009 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -18.843 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: 139 Temperature: 1.100000 Total energy: -149.974549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.974549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.974549 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.849 local terms energy: -60.937732 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -3.624 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -166.594882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.594882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.649791 (E_RNA) where: Base-Base interactions energy: -101.800 where: short stacking energy: -55.540 Base-Backbone interact. energy: -0.352 local terms energy: -64.498108 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -14.734 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -155.839310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.839310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.839310 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.179 local terms energy: -54.672867 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 1.250000 Total energy: -146.435499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.435499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.867968 (E_RNA) where: Base-Base interactions energy: -87.522 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.019 local terms energy: -59.327607 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -137.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859135 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.424 local terms energy: -57.162598 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -9.967 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -142.901938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.901938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.948129 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.048 local terms energy: -55.342305 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -0.924 tors. eta vs tors. theta energy: -10.925 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -228.208692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.208692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.208692 (E_RNA) where: Base-Base interactions energy: -145.194 where: short stacking energy: -76.370 Base-Backbone interact. energy: 0.607 local terms energy: -83.622094 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -23.618 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -224.070670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.082608 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.075 local terms energy: -72.920196 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -18.369 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -220.958497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.958497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.958497 (E_RNA) where: Base-Base interactions energy: -145.921 where: short stacking energy: -66.212 Base-Backbone interact. energy: -0.853 local terms energy: -74.184892 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -19.014 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -212.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.124644 (E_RNA) where: Base-Base interactions energy: -132.234 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.763 local terms energy: -79.127056 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -17.623 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -207.824118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.885372 (E_RNA) where: Base-Base interactions energy: -132.710 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.240 local terms energy: -74.935110 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.780 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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -184.975046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.975046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.022925 (E_RNA) where: Base-Base interactions energy: -117.630 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.565 local terms energy: -66.827382 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -13.328 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -154.404186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.404186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.404186 (E_RNA) where: Base-Base interactions energy: -88.937 where: short stacking energy: -46.501 Base-Backbone interact. energy: -0.180 local terms energy: -65.287507 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -9.968 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -141.437579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.437579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.682818 (E_RNA) where: Base-Base interactions energy: -84.909 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.696 local terms energy: -56.078273 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.022 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -141.240337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.240337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.240337 (E_RNA) where: Base-Base interactions energy: -77.626 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.067 local terms energy: -63.547421 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -7.482 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -123.442175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.534540 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.050 local terms energy: -51.331141 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -4.776 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -234.289279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289279 (E_RNA) where: Base-Base interactions energy: -149.718 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.007 local terms energy: -84.563370 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.920 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -216.279151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.279151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.279151 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -65.413 Base-Backbone interact. energy: -0.250 local terms energy: -72.968778 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -213.427691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.427691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.448210 (E_RNA) where: Base-Base interactions energy: -138.411 where: short stacking energy: -66.243 Base-Backbone interact. energy: 0.413 local terms energy: -75.451158 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -18.018 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -219.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182637 (E_RNA) where: Base-Base interactions energy: -137.807 where: short stacking energy: -69.494 Base-Backbone interact. energy: -0.002 local terms energy: -82.373749 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -20.442 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -196.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.504851 (E_RNA) where: Base-Base interactions energy: -128.936 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.021 local terms energy: -67.548002 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -17.476 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -204.007018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.007018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.007018 (E_RNA) where: Base-Base interactions energy: -127.689 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.038 local terms energy: -76.280081 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.199 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -152.085416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.085416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.085416 (E_RNA) where: Base-Base interactions energy: -91.473 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.058 local terms energy: -60.553768 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -10.912 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -140.747993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.747993 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.141 local terms energy: -61.234108 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -13.262 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -136.153855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.153855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.217574 (E_RNA) where: Base-Base interactions energy: -85.132 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.210 local terms energy: -50.875670 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -124.627526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627526 (E_RNA) where: Base-Base interactions energy: -70.176 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.004 local terms energy: -54.447746 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -238.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.685210 (E_RNA) where: Base-Base interactions energy: -158.713 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.008 local terms energy: -79.963751 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -20.526 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -223.097502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.097502 (E_RNA) where: Base-Base interactions energy: -142.733 where: short stacking energy: -67.708 Base-Backbone interact. energy: -0.207 local terms energy: -80.157892 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -20.779 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -211.267350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.267350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.287614 (E_RNA) where: Base-Base interactions energy: -143.464 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.314 local terms energy: -67.510085 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -13.167 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: 142 Temperature: 1.050000 Total energy: -211.423482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423482 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.140 local terms energy: -66.320366 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -18.376 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -216.777070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.777070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828235 (E_RNA) where: Base-Base interactions energy: -133.343 where: short stacking energy: -68.770 Base-Backbone interact. energy: 0.358 local terms energy: -83.843671 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -20.561 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: 142 Temperature: 1.150000 Total energy: -164.879948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.879948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.901755 (E_RNA) where: Base-Base interactions energy: -101.283 where: short stacking energy: -59.084 Base-Backbone interact. energy: 0.480 local terms energy: -64.098872 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -14.536 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -156.048024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.048024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.048024 (E_RNA) where: Base-Base interactions energy: -91.381 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.230 local terms energy: -64.436959 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -12.848 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -151.587466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.587466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639413 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.090 local terms energy: -63.581541 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -8.574 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -132.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.064764 (E_RNA) where: Base-Base interactions energy: -77.829 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.241 local terms energy: -54.995519 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -2.597 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -118.406233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.479265 (E_RNA) where: Base-Base interactions energy: -65.149 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.053 local terms energy: -53.277607 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -4.926 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -232.048073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048073 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.171 local terms energy: -79.294197 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 0.950000 Total energy: -225.384205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.384205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.384205 (E_RNA) where: Base-Base interactions energy: -146.360 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.048 local terms energy: -78.976337 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -17.628 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -217.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915415 (E_RNA) where: Base-Base interactions energy: -144.526 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.008 local terms energy: -73.380925 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -19.181 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -213.901909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.014292 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -57.538 Base-Backbone interact. energy: 0.031 local terms energy: -80.105295 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -17.830 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -206.912914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.912914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.912914 (E_RNA) where: Base-Base interactions energy: -134.659 where: short stacking energy: -56.489 Base-Backbone interact. energy: 0.013 local terms energy: -72.267292 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -16.469 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -196.272737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.272737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.515168 (E_RNA) where: Base-Base interactions energy: -123.673 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.046 local terms energy: -72.795617 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -12.678 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -145.013529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.013529 (E_RNA) where: Base-Base interactions energy: -77.058 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.468 local terms energy: -67.487948 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -10.605 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -136.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.526428 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.156 local terms energy: -59.889959 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -7.934 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -138.069039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.069039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074926 (E_RNA) where: Base-Base interactions energy: -96.615 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.101 local terms energy: -41.359049 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -2.501 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -6.917 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: 143 Temperature: 1.350000 Total energy: -127.085911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.085911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.085911 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -35.935 Base-Backbone interact. energy: -0.503 local terms energy: -51.393723 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -234.691457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696266 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.008 local terms energy: -81.778116 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -23.852 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: 144 Temperature: 0.950000 Total energy: -219.877259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.877259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.059760 (E_RNA) where: Base-Base interactions energy: -143.816 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.005 local terms energy: -76.238150 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.765 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: 144 Temperature: 1.000000 Total energy: -219.139960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.139960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.148260 (E_RNA) where: Base-Base interactions energy: -145.371 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.003 local terms energy: -73.774917 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -19.827 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: 144 Temperature: 1.050000 Total energy: -200.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919262 (E_RNA) where: Base-Base interactions energy: -132.596 where: short stacking energy: -69.530 Base-Backbone interact. energy: 0.802 local terms energy: -70.124892 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -199.274894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.274894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293848 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.138 local terms energy: -65.285057 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -15.063 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -213.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611000 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.142 local terms energy: -72.903672 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -18.579 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -123.331922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.331922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.331922 (E_RNA) where: Base-Base interactions energy: -77.798 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.332 local terms energy: -45.201595 where: bonds (distance) C4'-P energy: -3.745 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -5.236 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -119.263441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.349188 (E_RNA) where: Base-Base interactions energy: -60.884 where: short stacking energy: -28.686 Base-Backbone interact. energy: -0.220 local terms energy: -58.245620 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -124.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.912845 (E_RNA) where: Base-Base interactions energy: -69.067 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.004 local terms energy: -55.841557 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -12.247 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -131.595862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595862 (E_RNA) where: Base-Base interactions energy: -76.312 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.105 local terms energy: -55.178962 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.647 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -231.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649249 (E_RNA) where: Base-Base interactions energy: -153.615 where: short stacking energy: -75.123 Base-Backbone interact. energy: -0.070 local terms energy: -77.964209 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.908 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: 145 Temperature: 0.950000 Total energy: -217.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362633 (E_RNA) where: Base-Base interactions energy: -145.748 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.001 local terms energy: -71.613936 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -21.182 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -217.658954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.658954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675256 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.556 local terms energy: -72.881850 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -19.291 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -196.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.954408 (E_RNA) where: Base-Base interactions energy: -128.595 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.043 local terms energy: -69.315752 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -193.979130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.979130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.979130 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.022 local terms energy: -70.126175 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -147.338864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.338864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.349242 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -40.098 Base-Backbone interact. energy: 0.439 local terms energy: -54.195007 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -3.617 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: 145 Temperature: 1.200000 Total energy: -148.023880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.023880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.023880 (E_RNA) where: Base-Base interactions energy: -90.833 where: short stacking energy: -43.199 Base-Backbone interact. energy: 1.801 local terms energy: -58.991833 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -7.686 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -152.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648571 (E_RNA) where: Base-Base interactions energy: -91.595 where: short stacking energy: -41.777 Base-Backbone interact. energy: 0.711 local terms energy: -61.763868 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -9.920 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -134.295991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.295991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299428 (E_RNA) where: Base-Base interactions energy: -87.539 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.508 local terms energy: -46.253156 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -1.838 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: 145 Temperature: 1.350000 Total energy: -104.854953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.854953 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.437 local terms energy: -47.524847 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -7.447 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -243.990962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.990962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.041140 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.509 local terms energy: -77.389246 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -22.871 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -227.478372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.478372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557134 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.332 local terms energy: -79.643046 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -20.891 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -223.968120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.034765 (E_RNA) where: Base-Base interactions energy: -149.638 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.002 local terms energy: -74.394874 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -21.118 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -201.704216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.716775 (E_RNA) where: Base-Base interactions energy: -130.711 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.002 local terms energy: -71.004336 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -17.702 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -192.282226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282226 (E_RNA) where: Base-Base interactions energy: -126.533 where: short stacking energy: -62.552 Base-Backbone interact. energy: -0.015 local terms energy: -65.734224 where: bonds (distance) C4'-P energy: -7.512 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -184.389000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.389000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.389000 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -47.581 Base-Backbone interact. energy: -1.174 local terms energy: -61.001141 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -7.895 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -154.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543826 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -50.369 Base-Backbone interact. energy: -0.053 local terms energy: -69.736739 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.346 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -134.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.471806 (E_RNA) where: Base-Base interactions energy: -78.629 where: short stacking energy: -47.402 Base-Backbone interact. energy: 2.883 local terms energy: -58.725910 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -11.154 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -123.925710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.925710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.964341 (E_RNA) where: Base-Base interactions energy: -75.999 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.258 local terms energy: -47.707479 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -8.668 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -133.784674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.784674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.794064 (E_RNA) where: Base-Base interactions energy: -81.901 where: short stacking energy: -36.724 Base-Backbone interact. energy: 3.376 local terms energy: -55.269216 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -6.207 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: 147 Temperature: 0.900000 Total energy: -230.742690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.742690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.748522 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.182 local terms energy: -81.670717 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -20.949 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: 147 Temperature: 0.950000 Total energy: -226.373175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373175 (E_RNA) where: Base-Base interactions energy: -145.654 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.547 local terms energy: -80.171515 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.008 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -214.713183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.713183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803771 (E_RNA) where: Base-Base interactions energy: -137.973 where: short stacking energy: -63.307 Base-Backbone interact. energy: 0.483 local terms energy: -77.313776 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -18.070 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -188.162659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.162659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.162659 (E_RNA) where: Base-Base interactions energy: -117.284 where: short stacking energy: -47.858 Base-Backbone interact. energy: -0.422 local terms energy: -70.457099 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -9.309 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -195.721425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721425 (E_RNA) where: Base-Base interactions energy: -128.191 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.226 local terms energy: -67.304866 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -198.180631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.253154 (E_RNA) where: Base-Base interactions energy: -132.181 where: short stacking energy: -65.577 Base-Backbone interact. energy: 0.872 local terms energy: -66.944169 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -10.450 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -18.826 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -152.806604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.806604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.110536 (E_RNA) where: Base-Base interactions energy: -97.353 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.088 local terms energy: -55.669377 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -159.275127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.275127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.275127 (E_RNA) where: Base-Base interactions energy: -92.848 where: short stacking energy: -49.483 Base-Backbone interact. energy: -0.083 local terms energy: -66.344730 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -134.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.278299 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.298 local terms energy: -62.077209 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -9.092 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -137.684165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.703685 (E_RNA) where: Base-Base interactions energy: -81.767 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.195 local terms energy: -55.741441 where: bonds (distance) C4'-P energy: -6.329 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -10.086 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: 148 Temperature: 0.900000 Total energy: -234.595989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.595989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.595989 (E_RNA) where: Base-Base interactions energy: -150.466 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.003 local terms energy: -84.127121 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -216.713458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.713458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.048566 (E_RNA) where: Base-Base interactions energy: -147.633 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.199 local terms energy: -69.216569 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -15.529 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -220.620366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.620366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.694477 (E_RNA) where: Base-Base interactions energy: -144.496 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.096 local terms energy: -76.102591 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -16.931 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -213.332482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.332482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.332482 (E_RNA) where: Base-Base interactions energy: -133.483 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.002 local terms energy: -79.847362 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: -0.000 (S_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: 148 Temperature: 1.100000 Total energy: -214.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.087056 (E_RNA) where: Base-Base interactions energy: -149.717 where: short stacking energy: -66.136 Base-Backbone interact. energy: 0.533 local terms energy: -64.902501 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -14.452 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -213.843817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.843817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.847120 (E_RNA) where: Base-Base interactions energy: -140.920 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.076 local terms energy: -72.850656 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -23.310 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -152.199644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.199644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.199644 (E_RNA) where: Base-Base interactions energy: -87.526 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.051 local terms energy: -64.622403 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -7.852 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -142.398991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.636887 (E_RNA) where: Base-Base interactions energy: -85.229 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.047 local terms energy: -57.360443 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -170.544715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.544715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.553133 (E_RNA) where: Base-Base interactions energy: -106.959 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.086 local terms energy: -63.508229 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -11.135 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -118.410986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.505474 (E_RNA) where: Base-Base interactions energy: -75.882 where: short stacking energy: -45.330 Base-Backbone interact. energy: 2.972 local terms energy: -45.595076 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -2.389 tors. eta vs tors. theta energy: -6.157 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -233.352450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.352450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.442714 (E_RNA) where: Base-Base interactions energy: -151.286 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.016 local terms energy: -82.140752 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -217.609396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.609396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609396 (E_RNA) where: Base-Base interactions energy: -138.723 where: short stacking energy: -67.577 Base-Backbone interact. energy: -0.017 local terms energy: -78.869469 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -216.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308409 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.057 local terms energy: -73.837548 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -21.197 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -187.367425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.367425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.367425 (E_RNA) where: Base-Base interactions energy: -112.542 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.009 local terms energy: -74.816243 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -18.007 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -205.682031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.689669 (E_RNA) where: Base-Base interactions energy: -133.647 where: short stacking energy: -61.530 Base-Backbone interact. energy: 0.898 local terms energy: -72.941109 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -16.464 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -212.057198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.057198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.115056 (E_RNA) where: Base-Base interactions energy: -138.545 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.019 local terms energy: -73.550478 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -19.977 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -134.827847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.827847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.947834 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.286 local terms energy: -51.072684 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -9.086 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -4.013 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -154.255683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.259842 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.028 local terms energy: -63.242361 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -14.245 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: 149 Temperature: 1.300000 Total energy: -134.149998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.149998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.152939 (E_RNA) where: Base-Base interactions energy: -79.496 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.082 local terms energy: -54.574894 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -5.282 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: 149 Temperature: 1.350000 Total energy: -136.845195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.845195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.845195 (E_RNA) where: Base-Base interactions energy: -87.449 where: short stacking energy: -42.987 Base-Backbone interact. energy: 1.671 local terms energy: -51.068030 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 0.900000 Total energy: -233.705552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.705552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.719569 (E_RNA) where: Base-Base interactions energy: -160.161 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.062 local terms energy: -73.496377 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.805 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -222.667862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.667862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.667862 (E_RNA) where: Base-Base interactions energy: -141.863 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.042 local terms energy: -80.763055 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -231.342549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.342549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.342549 (E_RNA) where: Base-Base interactions energy: -148.199 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.179 local terms energy: -82.964056 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -21.447 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -195.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.511121 (E_RNA) where: Base-Base interactions energy: -116.708 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.018 local terms energy: -78.785277 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -18.537 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -201.673693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.144267 (E_RNA) where: Base-Base interactions energy: -126.511 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.127 local terms energy: -75.505805 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -18.090 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -215.833207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.833207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.850386 (E_RNA) where: Base-Base interactions energy: -139.296 where: short stacking energy: -66.179 Base-Backbone interact. energy: 1.629 local terms energy: -78.182508 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -20.979 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: 150 Temperature: 1.200000 Total energy: -173.272758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.272758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.311461 (E_RNA) where: Base-Base interactions energy: -111.712 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.133 local terms energy: -61.465661 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -11.416 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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -134.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.970771 (E_RNA) where: Base-Base interactions energy: -76.076 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.135 local terms energy: -58.759527 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -5.892 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -138.578428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.578428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.633958 (E_RNA) where: Base-Base interactions energy: -85.750 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.187 local terms energy: -52.697219 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -6.541 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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -131.424257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.424257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.426871 (E_RNA) where: Base-Base interactions energy: -76.327 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.174 local terms energy: -54.925622 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -8.872 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -234.659608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.659608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736271 (E_RNA) where: Base-Base interactions energy: -151.498 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.000 local terms energy: -83.238601 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -226.376709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.376709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386945 (E_RNA) where: Base-Base interactions energy: -145.891 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.026 local terms energy: -80.470039 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -23.840 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -224.621848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.621848 (E_RNA) where: Base-Base interactions energy: -147.203 where: short stacking energy: -72.792 Base-Backbone interact. energy: 0.352 local terms energy: -77.770305 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -196.603040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.624765 (E_RNA) where: Base-Base interactions energy: -125.938 where: short stacking energy: -54.613 Base-Backbone interact. energy: -0.040 local terms energy: -70.646495 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -13.278 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: 151 Temperature: 1.100000 Total energy: -170.310880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.310880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.310880 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -62.470 Base-Backbone interact. energy: 0.885 local terms energy: -65.338028 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -13.016 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -200.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.873580 (E_RNA) where: Base-Base interactions energy: -129.219 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.285 local terms energy: -71.369401 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -17.111 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -194.911181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.980794 (E_RNA) where: Base-Base interactions energy: -126.400 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.217 local terms energy: -68.363240 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -12.043 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: 151 Temperature: 1.250000 Total energy: -154.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.401521 (E_RNA) where: Base-Base interactions energy: -86.167 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.197 local terms energy: -68.037382 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -13.801 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -144.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.398265 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.118 local terms energy: -58.779145 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -10.424 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -119.289635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.289635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.289635 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.392 local terms energy: -48.649068 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -232.369165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.369165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.375655 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.003 local terms energy: -80.285647 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -24.986 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: 152 Temperature: 0.950000 Total energy: -225.350901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.350901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.350901 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.001 local terms energy: -74.400921 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -214.254441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.262972 (E_RNA) where: Base-Base interactions energy: -139.766 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.027 local terms energy: -74.470549 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.558 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -211.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.532902 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.002 local terms energy: -71.803336 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -20.018 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -202.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.396869 (E_RNA) where: Base-Base interactions energy: -129.784 where: short stacking energy: -56.027 Base-Backbone interact. energy: -0.495 local terms energy: -72.117318 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -17.945 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -155.418888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.418888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.450212 (E_RNA) where: Base-Base interactions energy: -99.045 where: short stacking energy: -56.718 Base-Backbone interact. energy: 1.319 local terms energy: -57.724187 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -15.133 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: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -176.443840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.443840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.443840 (E_RNA) where: Base-Base interactions energy: -106.409 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.334 local terms energy: -69.700790 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -11.357 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -140.762721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.762721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.809039 (E_RNA) where: Base-Base interactions energy: -89.540 where: short stacking energy: -43.033 Base-Backbone interact. energy: -0.109 local terms energy: -51.159491 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -6.953 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -135.741690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.741690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.741690 (E_RNA) where: Base-Base interactions energy: -80.793 where: short stacking energy: -48.895 Base-Backbone interact. energy: -1.033 local terms energy: -53.915540 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.350000 Total energy: -130.280149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.280149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.308340 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.415 local terms energy: -59.586605 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -6.113 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -233.604244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.604244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.663820 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.001 local terms energy: -84.473383 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -22.127 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -224.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.699518 (E_RNA) where: Base-Base interactions energy: -149.813 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.131 local terms energy: -74.755648 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 1.000000 Total energy: -207.433316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.433316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.467141 (E_RNA) where: Base-Base interactions energy: -131.156 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.020 local terms energy: -76.290718 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.698 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -220.195982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.195982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.195982 (E_RNA) where: Base-Base interactions energy: -140.198 where: short stacking energy: -67.570 Base-Backbone interact. energy: -0.010 local terms energy: -79.987564 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -19.510 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -211.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.176653 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -58.698 Base-Backbone interact. energy: -0.004 local terms energy: -74.385888 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -13.643 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -191.119344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.119344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177972 (E_RNA) where: Base-Base interactions energy: -124.193 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.175 local terms energy: -66.810160 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -11.342 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: 153 Temperature: 1.200000 Total energy: -153.677683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.677683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.702181 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -42.606 Base-Backbone interact. energy: -0.254 local terms energy: -58.148828 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -8.295 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -138.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.985178 (E_RNA) where: Base-Base interactions energy: -86.473 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.025 local terms energy: -52.486770 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -7.216 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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -132.272046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.272046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272046 (E_RNA) where: Base-Base interactions energy: -79.339 where: short stacking energy: -34.892 Base-Backbone interact. energy: -0.737 local terms energy: -52.196376 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -4.818 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -141.795260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.795260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.935347 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.127 local terms energy: -55.216541 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -12.884 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -218.805935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.805935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.874986 (E_RNA) where: Base-Base interactions energy: -144.240 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.053 local terms energy: -74.582461 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -14.631 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -220.245849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.248881 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.032 local terms energy: -75.217261 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -22.012 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -216.763563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.763563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.771445 (E_RNA) where: Base-Base interactions energy: -144.497 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.063 local terms energy: -72.211228 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -14.839 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -215.349623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.349623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.349623 (E_RNA) where: Base-Base interactions energy: -136.711 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.002 local terms energy: -78.637073 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -222.556890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.556890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.556890 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.833 local terms energy: -75.699000 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: -0.000 (S_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: 154 Temperature: 1.150000 Total energy: -198.827253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.868089 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.130 local terms energy: -72.336471 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -18.366 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -157.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.457786 (E_RNA) where: Base-Base interactions energy: -89.564 where: short stacking energy: -43.851 Base-Backbone interact. energy: -0.028 local terms energy: -67.865851 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -150.846524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.846524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.934153 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.184 local terms energy: -56.350583 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -7.945 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -127.343736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.446686 (E_RNA) where: Base-Base interactions energy: -73.140 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.120 local terms energy: -54.186413 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: 0.872 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -139.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.280228 (E_RNA) where: Base-Base interactions energy: -89.315 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.419 local terms energy: -49.545848 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -6.601 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -230.773971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.773971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.795780 (E_RNA) where: Base-Base interactions energy: -153.741 where: short stacking energy: -60.707 Base-Backbone interact. energy: -1.639 local terms energy: -75.415812 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.463 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -228.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593038 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.574 local terms energy: -76.810651 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -16.597 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -211.528416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.528416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.611683 (E_RNA) where: Base-Base interactions energy: -143.379 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.001 local terms energy: -68.231458 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -20.249 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -224.153819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.153819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.153819 (E_RNA) where: Base-Base interactions energy: -149.213 where: short stacking energy: -77.514 Base-Backbone interact. energy: -0.030 local terms energy: -74.910418 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -21.086 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -211.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.891634 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.036 local terms energy: -70.194077 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -17.028 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -156.208011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.208011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.277895 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -40.744 Base-Backbone interact. energy: 1.164 local terms energy: -63.149521 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -9.684 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -195.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.814720 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.004 local terms energy: -68.607836 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -8.913 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -140.831163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831163 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.327 local terms energy: -58.567046 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -10.394 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -121.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606762 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -30.913 Base-Backbone interact. energy: 0.590 local terms energy: -56.079485 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 0.229 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -125.539645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.539645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.539645 (E_RNA) where: Base-Base interactions energy: -72.389 where: short stacking energy: -32.115 Base-Backbone interact. energy: -1.238 local terms energy: -51.913087 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -1.258 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -236.102386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.102386 (E_RNA) where: Base-Base interactions energy: -159.501 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.021 local terms energy: -76.580734 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_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: -218.202765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.202765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255955 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.747 local terms energy: -73.043100 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -16.136 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -218.993947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.993947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.025224 (E_RNA) where: Base-Base interactions energy: -140.574 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.307 local terms energy: -78.144628 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -20.219 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -212.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.941070 (E_RNA) where: Base-Base interactions energy: -136.923 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.095 local terms energy: -75.923434 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -20.231 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -205.497451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.497451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.497451 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.568 local terms energy: -66.653624 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -17.986 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -147.069302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.069302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.173281 (E_RNA) where: Base-Base interactions energy: -87.243 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.210 local terms energy: -59.719862 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -7.216 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -185.503997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.503997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.300430 (E_RNA) where: Base-Base interactions energy: -122.632 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.032 local terms energy: -63.636394 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -132.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.097785 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.140 local terms energy: -67.997458 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -150.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.630168 (E_RNA) where: Base-Base interactions energy: -87.194 where: short stacking energy: -50.263 Base-Backbone interact. energy: 1.309 local terms energy: -64.745729 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -15.434 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: 156 Temperature: 1.350000 Total energy: -132.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.561851 (E_RNA) where: Base-Base interactions energy: -78.422 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.243 local terms energy: -53.896218 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -9.163 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -236.304904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.304904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.381070 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -65.739 Base-Backbone interact. energy: -0.077 local terms energy: -78.716182 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -17.278 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -228.217676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.217676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224487 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.006 local terms energy: -82.767399 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.768 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -210.688446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.688446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.688446 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -61.002 Base-Backbone interact. energy: -0.098 local terms energy: -73.874331 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -15.151 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -217.749833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.762796 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.032 local terms energy: -79.306028 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -21.488 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -210.103497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.103497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219764 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.024 local terms energy: -77.585632 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -19.729 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -184.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.447902 (E_RNA) where: Base-Base interactions energy: -122.804 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.570 local terms energy: -61.074110 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -8.359 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -145.804813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.804813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.828549 (E_RNA) where: Base-Base interactions energy: -91.684 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.023 local terms energy: -54.120954 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -5.788 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: 157 Temperature: 1.250000 Total energy: -146.043263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.043263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.733652 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -44.448 Base-Backbone interact. energy: 0.017 local terms energy: -57.119243 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -122.120500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.120500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.120500 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.123 local terms energy: -58.080625 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -122.145447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.145447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424871 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.165 local terms energy: -49.539458 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -2.311 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -231.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.824750 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.000 local terms energy: -86.619389 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -23.218 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -219.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.173384 (E_RNA) where: Base-Base interactions energy: -142.055 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.079 local terms energy: -77.040096 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -16.117 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: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -213.830696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.830696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.830696 (E_RNA) where: Base-Base interactions energy: -145.724 where: short stacking energy: -66.305 Base-Backbone interact. energy: 0.318 local terms energy: -68.424640 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -13.679 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -206.415721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.415721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.500092 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -64.319 Base-Backbone interact. energy: 0.355 local terms energy: -72.941244 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -20.557 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -199.954244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972073 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.112 local terms energy: -72.288450 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -18.158 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -198.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.187550 (E_RNA) where: Base-Base interactions energy: -122.785 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.328 local terms energy: -75.074511 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -16.812 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -139.867768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.867768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985203 (E_RNA) where: Base-Base interactions energy: -73.935 where: short stacking energy: -45.209 Base-Backbone interact. energy: 0.003 local terms energy: -66.053832 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -13.309 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -139.063560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.063560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.074020 (E_RNA) where: Base-Base interactions energy: -85.672 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.176 local terms energy: -53.225519 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -10.107 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -10.672 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: 158 Temperature: 1.300000 Total energy: -127.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.736998 (E_RNA) where: Base-Base interactions energy: -67.459 where: short stacking energy: -33.696 Base-Backbone interact. energy: -0.572 local terms energy: -59.706732 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -3.075 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -115.015692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.015692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.058317 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -32.060 Base-Backbone interact. energy: -0.456 local terms energy: -50.112316 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -2.850 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -235.961724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.961724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986189 (E_RNA) where: Base-Base interactions energy: -153.593 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.004 local terms energy: -82.389237 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -19.991 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -213.394380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.394380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.421816 (E_RNA) where: Base-Base interactions energy: -135.478 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.109 local terms energy: -77.835373 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.305 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -218.120591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.162775 (E_RNA) where: Base-Base interactions energy: -139.420 where: short stacking energy: -73.672 Base-Backbone interact. energy: -0.004 local terms energy: -78.738456 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -20.068 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: 159 Temperature: 1.050000 Total energy: -210.060004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.060004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.137615 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.034 local terms energy: -68.368491 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.399 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -211.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.460023 (E_RNA) where: Base-Base interactions energy: -139.614 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.497 local terms energy: -71.348978 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -15.586 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -210.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586260 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -73.191 Base-Backbone interact. energy: 1.096 local terms energy: -73.483603 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -145.909970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.909970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.294560 (E_RNA) where: Base-Base interactions energy: -88.694 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.257 local terms energy: -57.343100 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -10.222 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -134.015549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.015549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.320614 (E_RNA) where: Base-Base interactions energy: -76.070 where: short stacking energy: -32.752 Base-Backbone interact. energy: 0.023 local terms energy: -58.273847 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -1.401 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -143.151330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.151330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.151330 (E_RNA) where: Base-Base interactions energy: -84.644 where: short stacking energy: -51.882 Base-Backbone interact. energy: 0.368 local terms energy: -58.874562 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -135.424968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.424968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.451127 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -44.426 Base-Backbone interact. energy: -0.143 local terms energy: -52.266631 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -7.770 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -7.916 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -238.686867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.686867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.986007 (E_RNA) where: Base-Base interactions energy: -156.832 where: short stacking energy: -76.707 Base-Backbone interact. energy: -0.131 local terms energy: -82.023494 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -24.075 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -223.793400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.793400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.877467 (E_RNA) where: Base-Base interactions energy: -157.458 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.218 local terms energy: -66.201818 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -14.946 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -222.844167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.844167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.909999 (E_RNA) where: Base-Base interactions energy: -144.239 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.178 local terms energy: -78.493398 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -18.603 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -216.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758599 (E_RNA) where: Base-Base interactions energy: -136.530 where: short stacking energy: -69.172 Base-Backbone interact. energy: 0.359 local terms energy: -80.587407 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -18.371 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -207.427556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.427556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.464444 (E_RNA) where: Base-Base interactions energy: -138.650 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.598 local terms energy: -68.216529 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.884 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -197.375839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.375839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.994012 (E_RNA) where: Base-Base interactions energy: -125.770 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.023 local terms energy: -72.201021 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.618 (S_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: 160 Temperature: 1.200000 Total energy: -153.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.230236 (E_RNA) where: Base-Base interactions energy: -89.523 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.065 local terms energy: -63.641841 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -11.555 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: 160 Temperature: 1.250000 Total energy: -156.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.327988 (E_RNA) where: Base-Base interactions energy: -90.585 where: short stacking energy: -43.385 Base-Backbone interact. energy: 0.946 local terms energy: -66.689736 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -10.434 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -142.699346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.699346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.846140 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.449 local terms energy: -54.187641 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -13.220 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: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -140.008254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.008254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.008254 (E_RNA) where: Base-Base interactions energy: -83.929 where: short stacking energy: -48.179 Base-Backbone interact. energy: -1.149 local terms energy: -54.929384 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -9.309 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -236.966635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.966635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.966635 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.021 local terms energy: -85.809562 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -23.379 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -217.614593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.614593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.615676 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.102 local terms energy: -72.870314 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -15.704 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: 161 Temperature: 1.000000 Total energy: -209.655056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.655056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779869 (E_RNA) where: Base-Base interactions energy: -134.491 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.023 local terms energy: -75.265806 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -17.783 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -215.381634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.389161 (E_RNA) where: Base-Base interactions energy: -148.434 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.005 local terms energy: -66.950779 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -21.910 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -214.419481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.447035 (E_RNA) where: Base-Base interactions energy: -133.585 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.663 local terms energy: -80.198551 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -21.092 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: 161 Temperature: 1.150000 Total energy: -193.390977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.465730 (E_RNA) where: Base-Base interactions energy: -123.995 where: short stacking energy: -66.892 Base-Backbone interact. energy: 1.620 local terms energy: -71.090347 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -15.158 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -157.272386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.272386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.309777 (E_RNA) where: Base-Base interactions energy: -95.805 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.332 local terms energy: -61.172380 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -10.539 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: 161 Temperature: 1.250000 Total energy: -142.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.571552 (E_RNA) where: Base-Base interactions energy: -82.930 where: short stacking energy: -38.584 Base-Backbone interact. energy: -0.521 local terms energy: -59.120531 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.300000 Total energy: -133.696241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.858333 (E_RNA) where: Base-Base interactions energy: -69.746 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.189 local terms energy: -63.922416 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -12.445 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -143.543820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.543820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.094246 (E_RNA) where: Base-Base interactions energy: -86.337 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.197 local terms energy: -58.560958 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 1.550 (S_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: 162 Temperature: 0.900000 Total energy: -227.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.141708 (E_RNA) where: Base-Base interactions energy: -150.399 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.002 local terms energy: -76.740427 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -22.305 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -226.103056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.103056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163157 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -72.246 Base-Backbone interact. energy: -0.033 local terms energy: -83.312346 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -22.882 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: 162 Temperature: 1.000000 Total energy: -218.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.564476 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.053 local terms energy: -70.264700 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -19.725 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -216.673606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.673606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.925646 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -68.470 Base-Backbone interact. energy: 0.539 local terms energy: -72.955830 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -18.398 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -212.174031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.174031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.174031 (E_RNA) where: Base-Base interactions energy: -141.779 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.160 local terms energy: -70.235476 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -17.571 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: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -193.504443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.504443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.938708 (E_RNA) where: Base-Base interactions energy: -127.600 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.307 local terms energy: -67.031780 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 1.434 (S_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: 162 Temperature: 1.200000 Total energy: -142.974622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.974622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.974622 (E_RNA) where: Base-Base interactions energy: -81.979 where: short stacking energy: -45.997 Base-Backbone interact. energy: -1.222 local terms energy: -59.773572 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -144.589642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.589642 (E_RNA) where: Base-Base interactions energy: -94.079 where: short stacking energy: -50.174 Base-Backbone interact. energy: 0.144 local terms energy: -50.654060 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -10.095 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -136.305326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306405 (E_RNA) where: Base-Base interactions energy: -75.428 where: short stacking energy: -43.956 Base-Backbone interact. energy: 1.448 local terms energy: -62.326011 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -9.438 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -117.362818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.362818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412366 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -31.480 Base-Backbone interact. energy: 1.736 local terms energy: -43.192747 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.036 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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -237.011811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.011811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047792 (E_RNA) where: Base-Base interactions energy: -152.323 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.001 local terms energy: -84.722931 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -22.674 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -221.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.302086 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -67.853 Base-Backbone interact. energy: 0.011 local terms energy: -81.946106 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -20.678 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -214.208948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.208948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.224723 (E_RNA) where: Base-Base interactions energy: -134.666 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.042 local terms energy: -79.517219 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -19.549 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -222.130615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.130615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294060 (E_RNA) where: Base-Base interactions energy: -146.937 where: short stacking energy: -74.284 Base-Backbone interact. energy: -0.026 local terms energy: -75.331130 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -16.631 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -201.142578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826261 (E_RNA) where: Base-Base interactions energy: -129.696 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.085 local terms energy: -72.045645 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.284 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -185.244379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.244379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.279887 (E_RNA) where: Base-Base interactions energy: -124.680 where: short stacking energy: -52.860 Base-Backbone interact. energy: 0.594 local terms energy: -61.193959 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -16.578 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: 163 Temperature: 1.200000 Total energy: -151.793125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.793125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.811975 (E_RNA) where: Base-Base interactions energy: -91.561 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.906 local terms energy: -59.344582 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -5.432 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -136.916351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.961556 (E_RNA) where: Base-Base interactions energy: -80.962 where: short stacking energy: -38.906 Base-Backbone interact. energy: -0.168 local terms energy: -55.831948 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -6.439 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -144.447815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.447815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.447815 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -44.269 Base-Backbone interact. energy: -1.317 local terms energy: -52.018831 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: -0.000 (S_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: 163 Temperature: 1.350000 Total energy: -89.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.698090 (E_RNA) where: Base-Base interactions energy: -43.046 where: short stacking energy: -36.125 Base-Backbone interact. energy: 0.849 local terms energy: -49.501257 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 2.625 (S_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: 164 Temperature: 0.900000 Total energy: -237.039066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.039066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.067178 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.001 local terms energy: -80.039482 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -23.266 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -229.447697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.447697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.489646 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -69.973 Base-Backbone interact. energy: -0.233 local terms energy: -82.809837 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.353 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -225.304944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.304944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.528925 (E_RNA) where: Base-Base interactions energy: -143.549 where: short stacking energy: -67.277 Base-Backbone interact. energy: 0.039 local terms energy: -82.018929 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -22.733 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -206.656801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.656801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.714540 (E_RNA) where: Base-Base interactions energy: -136.853 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.172 local terms energy: -69.689580 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -16.305 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -207.381729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392234 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.091 local terms energy: -75.911228 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -194.714786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.714786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.724391 (E_RNA) where: Base-Base interactions energy: -121.761 where: short stacking energy: -60.505 Base-Backbone interact. energy: -1.079 local terms energy: -71.885043 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -17.858 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -140.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.190179 (E_RNA) where: Base-Base interactions energy: -83.617 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.091 local terms energy: -56.482254 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -8.387 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -147.279394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.279394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.295956 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -57.611 Base-Backbone interact. energy: 0.211 local terms energy: -55.958973 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -13.336 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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -130.962268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.179204 (E_RNA) where: Base-Base interactions energy: -78.466 where: short stacking energy: -35.349 Base-Backbone interact. energy: 0.444 local terms energy: -53.156857 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -4.801 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -119.482271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483076 (E_RNA) where: Base-Base interactions energy: -74.866 where: short stacking energy: -33.421 Base-Backbone interact. energy: 0.044 local terms energy: -44.661348 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -3.317 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -224.337723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.337723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.364107 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.020 local terms energy: -77.108662 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -18.621 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -235.575492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.575492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.575492 (E_RNA) where: Base-Base interactions energy: -152.920 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.009 local terms energy: -82.646329 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: -0.000 (S_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: 165 Temperature: 1.000000 Total energy: -220.967794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967794 (E_RNA) where: Base-Base interactions energy: -144.209 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.767 local terms energy: -75.992531 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -17.526 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -199.307375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.307375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.832736 (E_RNA) where: Base-Base interactions energy: -132.642 where: short stacking energy: -68.226 Base-Backbone interact. energy: -0.472 local terms energy: -67.719417 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -202.615979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.615979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.615979 (E_RNA) where: Base-Base interactions energy: -136.057 where: short stacking energy: -66.556 Base-Backbone interact. energy: 0.286 local terms energy: -66.845005 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -6.446 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -14.967 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -172.583095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.583095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.583095 (E_RNA) where: Base-Base interactions energy: -111.856 where: short stacking energy: -47.388 Base-Backbone interact. energy: -0.137 local terms energy: -60.589868 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -163.328653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.328653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.328653 (E_RNA) where: Base-Base interactions energy: -91.505 where: short stacking energy: -53.100 Base-Backbone interact. energy: -0.020 local terms energy: -71.803196 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -12.892 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -148.021246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.021246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.080369 (E_RNA) where: Base-Base interactions energy: -87.356 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.197 local terms energy: -60.527337 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -10.274 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -127.750566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.750566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.750566 (E_RNA) where: Base-Base interactions energy: -73.883 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.219 local terms energy: -53.647958 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -5.543 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -137.915936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.915936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.915936 (E_RNA) where: Base-Base interactions energy: -77.450 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.423 local terms energy: -60.043379 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -8.165 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: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -227.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.381517 (E_RNA) where: Base-Base interactions energy: -147.442 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.092 local terms energy: -79.846858 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -17.884 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -218.780379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.780379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792712 (E_RNA) where: Base-Base interactions energy: -137.025 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.258 local terms energy: -81.509050 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -20.891 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -212.779660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.779660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827224 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.700 local terms energy: -69.992779 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.767 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: 166 Temperature: 1.050000 Total energy: -211.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252387 (E_RNA) where: Base-Base interactions energy: -138.621 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.017 local terms energy: -72.613995 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -16.990 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -194.810923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.810923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.847355 (E_RNA) where: Base-Base interactions energy: -126.975 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.326 local terms energy: -67.546068 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -17.778 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: 166 Temperature: 1.150000 Total energy: -207.555522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555522 (E_RNA) where: Base-Base interactions energy: -137.220 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.252 local terms energy: -70.082852 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.341 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -180.491211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.491211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.522225 (E_RNA) where: Base-Base interactions energy: -114.899 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.658 local terms energy: -64.965757 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -15.292 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -135.191449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.191449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325999 (E_RNA) where: Base-Base interactions energy: -75.422 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.655 local terms energy: -59.249565 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -6.874 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -124.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.638308 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.034 local terms energy: -54.426383 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -7.134 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -113.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.409810 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.184 local terms energy: -49.901082 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -1.880 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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -229.680785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.680785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.680785 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.045 local terms energy: -78.183973 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -20.695 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -224.550880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.550880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550880 (E_RNA) where: Base-Base interactions energy: -152.726 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.763 local terms energy: -71.061183 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -19.091 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -218.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184038 (E_RNA) where: Base-Base interactions energy: -138.000 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.044 local terms energy: -80.140301 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -19.429 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -209.925853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.925853 (E_RNA) where: Base-Base interactions energy: -137.461 where: short stacking energy: -60.271 Base-Backbone interact. energy: 0.995 local terms energy: -73.459355 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -205.491533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.491533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.491533 (E_RNA) where: Base-Base interactions energy: -128.848 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.001 local terms energy: -76.642951 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -15.670 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -206.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.120965 (E_RNA) where: Base-Base interactions energy: -138.026 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.080 local terms energy: -68.015125 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: -0.000 (S_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: 167 Temperature: 1.200000 Total energy: -158.424945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.424945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.776681 (E_RNA) where: Base-Base interactions energy: -90.438 where: short stacking energy: -54.207 Base-Backbone interact. energy: -0.138 local terms energy: -68.200178 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -131.843993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.843993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861523 (E_RNA) where: Base-Base interactions energy: -70.855 where: short stacking energy: -42.028 Base-Backbone interact. energy: -0.223 local terms energy: -60.784116 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -10.815 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: 167 Temperature: 1.300000 Total energy: -142.906775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.906775 (E_RNA) where: Base-Base interactions energy: -84.303 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.088 local terms energy: -58.515949 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -7.659 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -133.081538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.081538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.135517 (E_RNA) where: Base-Base interactions energy: -72.440 where: short stacking energy: -36.220 Base-Backbone interact. energy: 1.031 local terms energy: -61.725970 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.085 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: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -244.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.099437 (E_RNA) where: Base-Base interactions energy: -159.946 where: short stacking energy: -77.657 Base-Backbone interact. energy: -1.191 local terms energy: -82.961909 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -21.434 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -228.210456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.210456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.210456 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.005 local terms energy: -76.340879 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -21.884 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: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -210.194843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210823 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -59.110 Base-Backbone interact. energy: -0.293 local terms energy: -73.849678 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -15.290 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: 168 Temperature: 1.050000 Total energy: -205.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124449 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.038 local terms energy: -70.091406 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: -0.000 (S_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: 168 Temperature: 1.100000 Total energy: -219.189586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.212606 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.000 local terms energy: -75.376988 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -20.339 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -210.663508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.663508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.663508 (E_RNA) where: Base-Base interactions energy: -141.909 where: short stacking energy: -65.279 Base-Backbone interact. energy: -0.098 local terms energy: -68.656397 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -7.384 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -18.729 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -150.771950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.771950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.793385 (E_RNA) where: Base-Base interactions energy: -92.011 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.002 local terms energy: -58.780320 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -10.280 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -10.791 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -135.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.501252 (E_RNA) where: Base-Base interactions energy: -76.865 where: short stacking energy: -42.482 Base-Backbone interact. energy: -0.619 local terms energy: -58.017313 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -12.413 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -124.441044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.441044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.663511 (E_RNA) where: Base-Base interactions energy: -65.527 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.963 local terms energy: -58.173522 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -9.910 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -145.813714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.813714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813714 (E_RNA) where: Base-Base interactions energy: -87.172 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.415 local terms energy: -58.226930 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -239.030139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.030139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.030139 (E_RNA) where: Base-Base interactions energy: -165.934 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.038 local terms energy: -73.058133 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -19.782 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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -226.063815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.063815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.063815 (E_RNA) where: Base-Base interactions energy: -151.498 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.244 local terms energy: -74.321012 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -18.992 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -224.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.933021 (E_RNA) where: Base-Base interactions energy: -148.256 where: short stacking energy: -69.492 Base-Backbone interact. energy: -0.612 local terms energy: -76.064787 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -18.834 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: 169 Temperature: 1.050000 Total energy: -201.468534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.975300 (E_RNA) where: Base-Base interactions energy: -133.132 where: short stacking energy: -61.546 Base-Backbone interact. energy: 0.035 local terms energy: -68.877869 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -193.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.664421 (E_RNA) where: Base-Base interactions energy: -125.176 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.056 local terms energy: -68.432509 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -14.794 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -159.476653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.476653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.476653 (E_RNA) where: Base-Base interactions energy: -88.807 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.640 local terms energy: -70.030135 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -9.337 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -190.353802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.353802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.574936 (E_RNA) where: Base-Base interactions energy: -120.919 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.120 local terms energy: -69.535782 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -16.776 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: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -124.652885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.652885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977192 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.003 local terms energy: -56.878775 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.367 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -116.674970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.674970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.967868 (E_RNA) where: Base-Base interactions energy: -59.036 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.461 local terms energy: -57.471336 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -6.429 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -131.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.596112 (E_RNA) where: Base-Base interactions energy: -76.219 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.193 local terms energy: -55.183860 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -7.749 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -230.610599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610599 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.125 local terms energy: -79.301533 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -232.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800003 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.576 local terms energy: -87.478548 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -24.173 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: 170 Temperature: 1.000000 Total energy: -217.369392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.369392 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -66.136 Base-Backbone interact. energy: -1.216 local terms energy: -74.307912 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -22.154 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: 170 Temperature: 1.050000 Total energy: -208.593697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.593697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.813667 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -56.353 Base-Backbone interact. energy: -0.018 local terms energy: -74.565982 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -19.610 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -154.786655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.786655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.786655 (E_RNA) where: Base-Base interactions energy: -88.729 where: short stacking energy: -46.000 Base-Backbone interact. energy: 0.033 local terms energy: -66.090532 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -10.358 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -200.932288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.932288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.948559 (E_RNA) where: Base-Base interactions energy: -129.843 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.051 local terms energy: -71.055044 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -15.496 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -151.811958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.811958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.848682 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -46.290 Base-Backbone interact. energy: -0.755 local terms energy: -66.265535 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -11.608 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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -124.350698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.350698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.350698 (E_RNA) where: Base-Base interactions energy: -73.768 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.160 local terms energy: -50.422738 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -6.568 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -133.937634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.949533 (E_RNA) where: Base-Base interactions energy: -85.886 where: short stacking energy: -37.258 Base-Backbone interact. energy: 0.024 local terms energy: -48.088445 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -3.065 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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -132.248129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.248129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442093 (E_RNA) where: Base-Base interactions energy: -70.131 where: short stacking energy: -43.620 Base-Backbone interact. energy: -0.160 local terms energy: -62.150934 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -7.217 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -228.692875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.692875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.692875 (E_RNA) where: Base-Base interactions energy: -147.986 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.006 local terms energy: -80.701359 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -20.057 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -225.012876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.012876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.042238 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.044 local terms energy: -81.184836 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -19.736 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -217.868074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.868074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.928986 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -61.834 Base-Backbone interact. energy: -0.052 local terms energy: -74.881139 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -18.673 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: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -216.816386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847742 (E_RNA) where: Base-Base interactions energy: -132.405 where: short stacking energy: -56.646 Base-Backbone interact. energy: -0.002 local terms energy: -84.440340 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -22.968 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -173.154207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.154207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.261001 (E_RNA) where: Base-Base interactions energy: -100.078 where: short stacking energy: -47.044 Base-Backbone interact. energy: -0.192 local terms energy: -72.991023 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -14.406 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -195.600863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.600863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.317728 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -64.643 Base-Backbone interact. energy: -0.010 local terms energy: -69.413107 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -167.373328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.373328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.456142 (E_RNA) where: Base-Base interactions energy: -106.634 where: short stacking energy: -51.778 Base-Backbone interact. energy: -0.655 local terms energy: -60.167540 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -15.628 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -144.966806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.966806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.000828 (E_RNA) where: Base-Base interactions energy: -88.960 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.190 local terms energy: -55.850829 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -3.741 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: 171 Temperature: 1.300000 Total energy: -147.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.838284 (E_RNA) where: Base-Base interactions energy: -84.786 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.082 local terms energy: -62.970564 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 1.350000 Total energy: -139.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.035648 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.080 local terms energy: -57.692483 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -9.148 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -232.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.965518 (E_RNA) where: Base-Base interactions energy: -151.500 where: short stacking energy: -69.485 Base-Backbone interact. energy: -0.038 local terms energy: -81.428169 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -20.636 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -224.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.162872 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.005 local terms energy: -73.962303 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -16.563 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -220.017887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.017887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.237880 (E_RNA) where: Base-Base interactions energy: -139.955 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.021 local terms energy: -80.261918 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -20.192 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -212.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.391529 (E_RNA) where: Base-Base interactions energy: -140.372 where: short stacking energy: -63.411 Base-Backbone interact. energy: 0.438 local terms energy: -72.457494 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -16.784 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -198.888832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.888832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.888832 (E_RNA) where: Base-Base interactions energy: -125.121 where: short stacking energy: -62.907 Base-Backbone interact. energy: -0.100 local terms energy: -73.668089 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.290 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -195.141755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.141755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.157841 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -64.397 Base-Backbone interact. energy: -0.527 local terms energy: -67.165677 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -14.103 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -196.177464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.177464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.403582 (E_RNA) where: Base-Base interactions energy: -134.596 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.102 local terms energy: -61.705178 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -13.351 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.533387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.533387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.560378 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.393 local terms energy: -54.310804 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -3.907 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: 172 Temperature: 1.300000 Total energy: -144.132472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297478 (E_RNA) where: Base-Base interactions energy: -91.840 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.144 local terms energy: -52.313574 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -5.787 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: 172 Temperature: 1.350000 Total energy: -135.348365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.348365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.492497 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.176 local terms energy: -49.528419 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -3.732 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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -229.914046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.914046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980561 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.008 local terms energy: -85.483979 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -23.409 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: 173 Temperature: 0.950000 Total energy: -227.911738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.911738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926995 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.007 local terms energy: -80.278677 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -20.731 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -203.342246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.342246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.846141 (E_RNA) where: Base-Base interactions energy: -129.485 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.017 local terms energy: -74.344045 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -17.590 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -193.758313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.773732 (E_RNA) where: Base-Base interactions energy: -124.644 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.002 local terms energy: -69.126953 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -14.441 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -214.436568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.436568 (E_RNA) where: Base-Base interactions energy: -137.493 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.012 local terms energy: -76.932073 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -19.165 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: 173 Temperature: 1.150000 Total energy: -197.432462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.432462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185287 (E_RNA) where: Base-Base interactions energy: -126.884 where: short stacking energy: -69.935 Base-Backbone interact. energy: -0.110 local terms energy: -71.190869 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -153.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.244164 (E_RNA) where: Base-Base interactions energy: -98.055 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.238 local terms energy: -54.951492 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.682 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -145.157224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.157224 (E_RNA) where: Base-Base interactions energy: -86.836 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.864 local terms energy: -57.457701 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -3.030 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -139.254349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.254349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.265215 (E_RNA) where: Base-Base interactions energy: -77.457 where: short stacking energy: -37.074 Base-Backbone interact. energy: 0.460 local terms energy: -62.267791 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -6.347 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -136.983676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.983676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.120451 (E_RNA) where: Base-Base interactions energy: -75.216 where: short stacking energy: -35.782 Base-Backbone interact. energy: -2.102 local terms energy: -59.802590 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -7.295 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -231.799931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.799931 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -78.371 Base-Backbone interact. energy: 0.119 local terms energy: -76.700722 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -17.070 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -230.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.984063 (E_RNA) where: Base-Base interactions energy: -150.417 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.007 local terms energy: -80.560210 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -23.647 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: 174 Temperature: 1.000000 Total energy: -208.639749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.639749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.321936 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -73.251 Base-Backbone interact. energy: 1.381 local terms energy: -73.773297 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -21.541 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -210.839412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.860089 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -61.574 Base-Backbone interact. energy: -0.020 local terms energy: -72.982784 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -20.809 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -204.148843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.148843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.692840 (E_RNA) where: Base-Base interactions energy: -129.287 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.064 local terms energy: -76.341728 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -206.727770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.727770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.849782 (E_RNA) where: Base-Base interactions energy: -136.258 where: short stacking energy: -55.437 Base-Backbone interact. energy: 0.331 local terms energy: -70.922517 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -18.484 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -169.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.646173 (E_RNA) where: Base-Base interactions energy: -106.499 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.018 local terms energy: -63.129593 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -10.238 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -149.877614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.877614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.877614 (E_RNA) where: Base-Base interactions energy: -84.780 where: short stacking energy: -38.302 Base-Backbone interact. energy: 0.830 local terms energy: -65.927370 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -142.418886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.418886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.485168 (E_RNA) where: Base-Base interactions energy: -89.981 where: short stacking energy: -43.813 Base-Backbone interact. energy: -0.569 local terms energy: -51.935292 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -8.346 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: 174 Temperature: 1.350000 Total energy: -156.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.032112 (E_RNA) where: Base-Base interactions energy: -96.107 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.154 local terms energy: -60.770951 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -16.045 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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -231.545926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.545926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.559826 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.003 local terms energy: -80.946581 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -20.896 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: 175 Temperature: 0.950000 Total energy: -208.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.460707 (E_RNA) where: Base-Base interactions energy: -130.369 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.009 local terms energy: -79.082600 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 1.184 (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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -219.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.564716 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.000 local terms energy: -79.271201 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -22.445 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: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -197.891162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.891162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.571137 (E_RNA) where: Base-Base interactions energy: -132.104 where: short stacking energy: -71.619 Base-Backbone interact. energy: -0.025 local terms energy: -66.441989 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -206.661875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.661875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.661875 (E_RNA) where: Base-Base interactions energy: -139.388 where: short stacking energy: -59.860 Base-Backbone interact. energy: 0.514 local terms energy: -67.787997 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -16.749 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -198.519960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519960 (E_RNA) where: Base-Base interactions energy: -128.584 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.005 local terms energy: -69.931063 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -17.890 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -179.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.718379 (E_RNA) where: Base-Base interactions energy: -108.983 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.006 local terms energy: -70.729418 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -19.946 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -153.962973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.962973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.971710 (E_RNA) where: Base-Base interactions energy: -84.718 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.156 local terms energy: -69.097423 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -11.387 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -133.400891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.400891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529606 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.191 local terms energy: -54.605528 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -5.981 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -136.374467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.374467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.374467 (E_RNA) where: Base-Base interactions energy: -75.346 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.765 local terms energy: -60.263663 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_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: 176 Temperature: 0.900000 Total energy: -235.277181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.277181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.307071 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.003 local terms energy: -81.418518 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -22.265 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -216.540104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.540104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.140905 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.075 local terms energy: -77.300469 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -220.005773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.800250 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.422 local terms energy: -77.429278 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -216.460714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.460714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.468508 (E_RNA) where: Base-Base interactions energy: -136.928 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.096 local terms energy: -79.443811 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -21.429 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -210.573052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.573052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.663821 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.098 local terms energy: -78.948956 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -20.498 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -204.935588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.935588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.935588 (E_RNA) where: Base-Base interactions energy: -135.627 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.036 local terms energy: -69.272717 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: -0.000 (S_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: 176 Temperature: 1.200000 Total energy: -155.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.899821 (E_RNA) where: Base-Base interactions energy: -102.079 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.068 local terms energy: -53.753207 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -11.607 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -152.816546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.816546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.833393 (E_RNA) where: Base-Base interactions energy: -97.692 where: short stacking energy: -48.254 Base-Backbone interact. energy: 0.474 local terms energy: -55.615403 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -12.079 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -130.773072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.773072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.773072 (E_RNA) where: Base-Base interactions energy: -72.113 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.305 local terms energy: -58.355176 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -7.854 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -117.232380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.232380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358408 (E_RNA) where: Base-Base interactions energy: -64.851 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.231 local terms energy: -53.276680 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -232.054516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.208619 (E_RNA) where: Base-Base interactions energy: -146.610 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.004 local terms energy: -85.594306 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -22.505 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: 177 Temperature: 0.950000 Total energy: -211.732671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.732671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.671313 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.016 local terms energy: -80.548185 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -212.465540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.465540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771672 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -70.021 Base-Backbone interact. energy: -0.048 local terms energy: -76.310668 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -217.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.736308 (E_RNA) where: Base-Base interactions energy: -146.461 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.000 local terms energy: -71.275326 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -17.945 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -172.131977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.131977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.131977 (E_RNA) where: Base-Base interactions energy: -110.017 where: short stacking energy: -41.133 Base-Backbone interact. energy: 0.416 local terms energy: -62.531050 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -5.779 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -200.225277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.225277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.235683 (E_RNA) where: Base-Base interactions energy: -129.762 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.367 local terms energy: -70.107164 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -15.207 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: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -136.252782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.252782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357669 (E_RNA) where: Base-Base interactions energy: -81.719 where: short stacking energy: -46.238 Base-Backbone interact. energy: -0.027 local terms energy: -54.612252 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -6.364 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: 177 Temperature: 1.250000 Total energy: -150.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.978703 (E_RNA) where: Base-Base interactions energy: -95.050 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.442 local terms energy: -55.486308 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -141.762508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.762508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.762508 (E_RNA) where: Base-Base interactions energy: -89.888 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.163 local terms energy: -51.712231 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -5.315 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -123.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.968940 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.666 local terms energy: -47.690523 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -215.735208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.690271 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.091 local terms energy: -79.350675 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -227.809593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.809593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821669 (E_RNA) where: Base-Base interactions energy: -142.676 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.018 local terms energy: -85.127125 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -21.667 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -208.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.373731 (E_RNA) where: Base-Base interactions energy: -130.645 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.010 local terms energy: -77.719321 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -20.280 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -216.133193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.133193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.133193 (E_RNA) where: Base-Base interactions energy: -145.894 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.080 local terms energy: -70.159532 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -217.987765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.987765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352650 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.199 local terms energy: -77.584682 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -185.067249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.067249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.168951 (E_RNA) where: Base-Base interactions energy: -120.694 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.589 local terms energy: -63.885411 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -9.699 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: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -135.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.979111 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.268 local terms energy: -60.976616 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 1.171 (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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -137.446665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.446665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.446665 (E_RNA) where: Base-Base interactions energy: -80.989 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.002 local terms energy: -56.455410 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -114.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.643425 (E_RNA) where: Base-Base interactions energy: -68.476 where: short stacking energy: -25.954 Base-Backbone interact. energy: -0.200 local terms energy: -45.967276 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: 3.077 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -135.701318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.701318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.701452 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.152 local terms energy: -62.017995 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 0.900000 Total energy: -211.441180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.441180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.122749 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.038 local terms energy: -77.133880 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -21.007 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -224.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.321235 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -68.865 Base-Backbone interact. energy: -1.353 local terms energy: -79.535985 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -219.478800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.478800 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.067 local terms energy: -73.808741 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -221.641574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.641574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320763 (E_RNA) where: Base-Base interactions energy: -134.315 where: short stacking energy: -77.707 Base-Backbone interact. energy: 0.185 local terms energy: -89.190589 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -207.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.892737 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.939 local terms energy: -78.040417 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -19.646 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -178.535114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.535114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.568377 (E_RNA) where: Base-Base interactions energy: -118.751 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.494 local terms energy: -59.323390 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -8.843 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: 179 Temperature: 1.200000 Total energy: -131.867021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.867021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.879148 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.271 local terms energy: -62.283142 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -3.442 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -183.412810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.412810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.415595 (E_RNA) where: Base-Base interactions energy: -123.928 where: short stacking energy: -58.963 Base-Backbone interact. energy: -0.023 local terms energy: -59.464484 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -15.216 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -125.404315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.404315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.404315 (E_RNA) where: Base-Base interactions energy: -67.676 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.218 local terms energy: -57.510429 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -7.044 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -118.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.178253 (E_RNA) where: Base-Base interactions energy: -64.593 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.220 local terms energy: -53.365112 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -3.733 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: 180 Temperature: 0.900000 Total energy: -226.529233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529233 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -72.219 Base-Backbone interact. energy: -0.026 local terms energy: -74.162182 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -19.298 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -213.914133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.914133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.914133 (E_RNA) where: Base-Base interactions energy: -140.325 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.023 local terms energy: -73.566108 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -207.595497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.595497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.224549 (E_RNA) where: Base-Base interactions energy: -130.081 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.098 local terms energy: -78.045544 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -209.590197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590197 (E_RNA) where: Base-Base interactions energy: -137.618 where: short stacking energy: -64.591 Base-Backbone interact. energy: 0.858 local terms energy: -72.830565 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -209.247033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.247033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.248523 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -64.152 Base-Backbone interact. energy: -0.114 local terms energy: -76.486739 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -18.181 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: 180 Temperature: 1.150000 Total energy: -200.396499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422291 (E_RNA) where: Base-Base interactions energy: -126.583 where: short stacking energy: -55.694 Base-Backbone interact. energy: -0.699 local terms energy: -73.139644 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -14.408 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -146.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.120025 (E_RNA) where: Base-Base interactions energy: -88.365 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.290 local terms energy: -57.465319 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -7.312 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: 180 Temperature: 1.250000 Total energy: -146.394137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.394137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.183196 (E_RNA) where: Base-Base interactions energy: -89.783 where: short stacking energy: -38.980 Base-Backbone interact. energy: -0.502 local terms energy: -56.898852 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -131.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.077759 (E_RNA) where: Base-Base interactions energy: -78.036 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.148 local terms energy: -52.893757 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -5.095 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -127.553581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.553581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.596120 (E_RNA) where: Base-Base interactions energy: -77.031 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.316 local terms energy: -50.249562 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -7.836 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -7.466 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: 181 Temperature: 0.900000 Total energy: -228.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.404411 (E_RNA) where: Base-Base interactions energy: -146.090 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.047 local terms energy: -82.267138 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.510 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -222.891901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.891901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.913957 (E_RNA) where: Base-Base interactions energy: -146.291 where: short stacking energy: -71.982 Base-Backbone interact. energy: 0.670 local terms energy: -77.293110 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -19.117 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -204.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.160297 (E_RNA) where: Base-Base interactions energy: -140.312 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.036 local terms energy: -64.812478 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -8.223 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -14.301 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -229.027947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.027947 (E_RNA) where: Base-Base interactions energy: -154.515 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.237 local terms energy: -74.276142 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -18.233 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -203.138683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577027 (E_RNA) where: Base-Base interactions energy: -129.610 where: short stacking energy: -73.828 Base-Backbone interact. energy: -0.100 local terms energy: -74.867129 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -195.029537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.029537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.195840 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.048 local terms energy: -66.794474 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -155.285285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.285285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.387851 (E_RNA) where: Base-Base interactions energy: -93.766 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.911 local terms energy: -60.710866 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -10.340 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -153.602953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.602953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.602953 (E_RNA) where: Base-Base interactions energy: -89.393 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.485 local terms energy: -63.725185 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: -0.000 (S_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: 181 Temperature: 1.300000 Total energy: -117.938951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.938951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.938951 (E_RNA) where: Base-Base interactions energy: -72.320 where: short stacking energy: -30.333 Base-Backbone interact. energy: -0.325 local terms energy: -45.293439 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -167.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731340 (E_RNA) where: Base-Base interactions energy: -109.136 where: short stacking energy: -49.762 Base-Backbone interact. energy: -1.399 local terms energy: -58.196523 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 1.516 (S_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: 182 Temperature: 0.900000 Total energy: -226.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529766 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.032 local terms energy: -76.690889 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -230.394942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.394942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.394942 (E_RNA) where: Base-Base interactions energy: -149.184 where: short stacking energy: -73.164 Base-Backbone interact. energy: 0.276 local terms energy: -81.486566 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -21.424 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: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -225.068550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.068550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.180699 (E_RNA) where: Base-Base interactions energy: -143.092 where: short stacking energy: -69.698 Base-Backbone interact. energy: 0.821 local terms energy: -82.909914 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -20.494 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: 182 Temperature: 1.050000 Total energy: -197.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.498441 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.113 local terms energy: -63.443858 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: -0.000 (S_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: 182 Temperature: 1.100000 Total energy: -213.913996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.913996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.915039 (E_RNA) where: Base-Base interactions energy: -139.557 where: short stacking energy: -70.202 Base-Backbone interact. energy: -1.202 local terms energy: -73.156374 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -18.744 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: 182 Temperature: 1.150000 Total energy: -199.028685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.028685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.118805 (E_RNA) where: Base-Base interactions energy: -132.784 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.304 local terms energy: -66.031284 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -12.248 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: 182 Temperature: 1.200000 Total energy: -164.358770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.358770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.363959 (E_RNA) where: Base-Base interactions energy: -107.431 where: short stacking energy: -54.773 Base-Backbone interact. energy: -0.077 local terms energy: -56.855844 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -8.513 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -135.224899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.224899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.224899 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.200 local terms energy: -48.704294 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -181.305452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.305452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.806423 (E_RNA) where: Base-Base interactions energy: -121.762 where: short stacking energy: -60.235 Base-Backbone interact. energy: -0.048 local terms energy: -59.995782 where: bonds (distance) C4'-P energy: -6.559 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -118.111736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.111736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.123784 (E_RNA) where: Base-Base interactions energy: -71.509 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.155 local terms energy: -46.459436 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -5.999 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: 183 Temperature: 0.900000 Total energy: -222.795437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.795437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.838725 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.012 local terms energy: -79.515916 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -20.615 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -229.791070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.791070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.886246 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.070 local terms energy: -82.901789 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -20.797 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -216.620836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.620836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.650016 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.162 local terms energy: -77.709347 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -16.591 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: 183 Temperature: 1.050000 Total energy: -213.376035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376035 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.048 local terms energy: -64.951465 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -9.248 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -18.313 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -204.008088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.012796 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.007 local terms energy: -70.495881 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -19.888 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: 183 Temperature: 1.150000 Total energy: -198.545888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.545888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.582591 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.038 local terms energy: -65.937330 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -17.196 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -155.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.026407 (E_RNA) where: Base-Base interactions energy: -96.696 where: short stacking energy: -46.447 Base-Backbone interact. energy: -0.221 local terms energy: -58.109065 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -144.246902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.246902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.256540 (E_RNA) where: Base-Base interactions energy: -90.523 where: short stacking energy: -52.714 Base-Backbone interact. energy: -0.728 local terms energy: -53.005010 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -6.246 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -136.931559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.931559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.212330 (E_RNA) where: Base-Base interactions energy: -85.022 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.167 local terms energy: -52.023007 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -11.399 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -9.083 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -117.672726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.678404 (E_RNA) where: Base-Base interactions energy: -63.642 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.211 local terms energy: -53.825563 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -0.706 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: 184 Temperature: 0.900000 Total energy: -235.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938809 (E_RNA) where: Base-Base interactions energy: -159.246 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.025 local terms energy: -76.667898 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -221.542295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.542295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.542295 (E_RNA) where: Base-Base interactions energy: -145.007 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.220 local terms energy: -76.316144 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -223.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.393783 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.008 local terms energy: -80.744930 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -19.848 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -205.128360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.128360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.397159 (E_RNA) where: Base-Base interactions energy: -134.339 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.460 local terms energy: -70.598815 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -14.903 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -201.150168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.150168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243900 (E_RNA) where: Base-Base interactions energy: -133.316 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.987 local terms energy: -66.941158 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -14.236 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -194.670901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.670901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.381978 (E_RNA) where: Base-Base interactions energy: -118.661 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.620 local terms energy: -77.101525 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 1.711 (S_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: 184 Temperature: 1.200000 Total energy: -142.722875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.722875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.730018 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.046 local terms energy: -57.918441 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -10.331 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: 184 Temperature: 1.250000 Total energy: -138.653495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.653495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.672778 (E_RNA) where: Base-Base interactions energy: -80.984 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.368 local terms energy: -57.320617 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.725 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: 184 Temperature: 1.300000 Total energy: -130.973362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.973362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.973362 (E_RNA) where: Base-Base interactions energy: -85.507 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.220 local terms energy: -45.246944 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -6.174 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.304203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.304203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.304203 (E_RNA) where: Base-Base interactions energy: -79.389 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.077 local terms energy: -55.837739 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -10.854 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -236.688781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.688781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.727224 (E_RNA) where: Base-Base interactions energy: -157.248 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.004 local terms energy: -79.476032 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -21.395 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: 185 Temperature: 0.950000 Total energy: -228.078290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.078290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078290 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.020 local terms energy: -75.406144 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -24.030 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -219.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.803838 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -70.996 Base-Backbone interact. energy: 2.222 local terms energy: -74.886650 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -209.765643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.765643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851650 (E_RNA) where: Base-Base interactions energy: -138.374 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.055 local terms energy: -71.422808 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -6.047 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.492 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -208.881620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881620 (E_RNA) where: Base-Base interactions energy: -137.269 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.100 local terms energy: -71.512389 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -20.276 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -202.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.934093 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.002 local terms energy: -74.405286 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -18.517 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: 185 Temperature: 1.200000 Total energy: -116.281105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.281105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.343805 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.601 local terms energy: -54.327765 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -2.642 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: 185 Temperature: 1.250000 Total energy: -134.126025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.126025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.126025 (E_RNA) where: Base-Base interactions energy: -74.998 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.150 local terms energy: -58.977674 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -11.600 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -146.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.003220 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -43.086 Base-Backbone interact. energy: 0.119 local terms energy: -60.053098 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -10.581 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -133.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.793193 (E_RNA) where: Base-Base interactions energy: -82.285 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.188 local terms energy: -51.320326 where: bonds (distance) C4'-P energy: -5.888 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -5.639 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -223.477897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.698945 (E_RNA) where: Base-Base interactions energy: -145.756 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.075 local terms energy: -77.867608 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.466 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: 186 Temperature: 0.950000 Total energy: -227.555354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.555354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.586503 (E_RNA) where: Base-Base interactions energy: -161.242 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.119 local terms energy: -66.225060 where: bonds (distance) C4'-P energy: -5.550 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -21.735 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -216.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.630524 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.162 local terms energy: -77.848739 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.487 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -212.604806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.604806 (E_RNA) where: Base-Base interactions energy: -135.096 where: short stacking energy: -61.476 Base-Backbone interact. energy: -0.080 local terms energy: -77.428952 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.343 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -209.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.240105 (E_RNA) where: Base-Base interactions energy: -125.840 where: short stacking energy: -59.344 Base-Backbone interact. energy: -2.524 local terms energy: -80.876075 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.625 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: 186 Temperature: 1.150000 Total energy: -183.609528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.609528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.612955 (E_RNA) where: Base-Base interactions energy: -123.852 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.156 local terms energy: -59.604887 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -13.920 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -144.494423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.494423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.604948 (E_RNA) where: Base-Base interactions energy: -88.064 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.963 local terms energy: -55.577871 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -9.163 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: 186 Temperature: 1.250000 Total energy: -125.673151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.673151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700010 (E_RNA) where: Base-Base interactions energy: -73.640 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.228 local terms energy: -51.831810 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -4.232 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: 186 Temperature: 1.300000 Total energy: -131.063285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.063285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.135347 (E_RNA) where: Base-Base interactions energy: -81.399 where: short stacking energy: -37.840 Base-Backbone interact. energy: -0.282 local terms energy: -49.454571 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -5.249 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -119.718477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.718477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.718477 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -38.926 Base-Backbone interact. energy: -0.133 local terms energy: -56.781241 where: bonds (distance) C4'-P energy: -8.173 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.036 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: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -234.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.986013 (E_RNA) where: Base-Base interactions energy: -151.083 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.000 local terms energy: -83.902618 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -22.332 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -239.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.142617 (E_RNA) where: Base-Base interactions energy: -152.549 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.008 local terms energy: -86.585092 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -24.890 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -214.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.968888 (E_RNA) where: Base-Base interactions energy: -137.240 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.001 local terms energy: -77.727810 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -17.222 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: 187 Temperature: 1.050000 Total energy: -209.020813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.020813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.199826 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.188 local terms energy: -79.660679 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -16.976 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -187.120978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.120978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.235929 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.093 local terms energy: -65.925081 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -199.419155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.419155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457269 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.077 local terms energy: -74.329575 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -23.733 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: 187 Temperature: 1.200000 Total energy: -152.078605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.078605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.078605 (E_RNA) where: Base-Base interactions energy: -87.127 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.169 local terms energy: -64.783272 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -9.246 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -135.903854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.903854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.137290 (E_RNA) where: Base-Base interactions energy: -74.467 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.035 local terms energy: -61.635225 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -10.069 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -140.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.779574 (E_RNA) where: Base-Base interactions energy: -77.895 where: short stacking energy: -32.927 Base-Backbone interact. energy: 0.263 local terms energy: -63.147388 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -9.941 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -123.709779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.709779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.980894 (E_RNA) where: Base-Base interactions energy: -67.794 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.134 local terms energy: -56.053084 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -8.079 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -218.476429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.476429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.615479 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.013 local terms energy: -80.157773 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -23.610 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -233.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143887 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.252 local terms energy: -80.244767 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -20.303 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -214.109920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.299212 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -72.886 Base-Backbone interact. energy: 0.308 local terms energy: -75.287823 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -18.257 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -219.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308216 (E_RNA) where: Base-Base interactions energy: -142.768 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.097 local terms energy: -76.443208 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -19.098 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -207.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.070537 (E_RNA) where: Base-Base interactions energy: -137.340 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.026 local terms energy: -69.704422 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -18.659 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -177.235421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.596950 (E_RNA) where: Base-Base interactions energy: -117.982 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.454 local terms energy: -59.160381 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -20.055 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -168.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.651858 (E_RNA) where: Base-Base interactions energy: -99.292 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.232 local terms energy: -69.127747 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -13.213 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -127.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.926623 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.473 local terms energy: -53.209712 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -4.978 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: 188 Temperature: 1.300000 Total energy: -146.716736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.716736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.716736 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.152 local terms energy: -61.523104 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 1.350000 Total energy: -131.062498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.062498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.062498 (E_RNA) where: Base-Base interactions energy: -78.278 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.099 local terms energy: -52.686293 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -3.559 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -219.807044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.818941 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -75.465 Base-Backbone interact. energy: -0.153 local terms energy: -75.917709 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -21.670 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: 189 Temperature: 0.950000 Total energy: -218.841653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.841653 (E_RNA) where: Base-Base interactions energy: -145.465 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.064 local terms energy: -73.312916 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: -0.000 (S_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: 189 Temperature: 1.000000 Total energy: -222.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.012149 (E_RNA) where: Base-Base interactions energy: -148.206 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.006 local terms energy: -74.800241 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.293 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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -222.441461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.441461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660803 (E_RNA) where: Base-Base interactions energy: -145.698 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.060 local terms energy: -76.902784 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -22.073 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -215.738089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.738089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.893210 (E_RNA) where: Base-Base interactions energy: -141.150 where: short stacking energy: -68.599 Base-Backbone interact. energy: 0.112 local terms energy: -74.854433 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -19.717 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -203.964133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.964133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.049078 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -62.049 Base-Backbone interact. energy: 0.640 local terms energy: -75.028755 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -16.585 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -151.884642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.884642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.952607 (E_RNA) where: Base-Base interactions energy: -88.266 where: short stacking energy: -49.602 Base-Backbone interact. energy: 0.788 local terms energy: -64.474570 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -10.058 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -197.594060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.594060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.594060 (E_RNA) where: Base-Base interactions energy: -127.470 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.001 local terms energy: -70.123151 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -15.734 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -136.719751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.719751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.787689 (E_RNA) where: Base-Base interactions energy: -73.514 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.086 local terms energy: -63.187837 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -8.293 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -122.149725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.149725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.219341 (E_RNA) where: Base-Base interactions energy: -67.116 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.284 local terms energy: -54.819875 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -5.975 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -225.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176450 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -77.232 Base-Backbone interact. energy: 1.704 local terms energy: -78.617773 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -20.514 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: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -219.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072460 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.001 local terms energy: -86.625670 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -20.114 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -221.123892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.123892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.123892 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.135 local terms energy: -79.473960 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.961 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -218.020690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.020690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.020690 (E_RNA) where: Base-Base interactions energy: -142.059 where: short stacking energy: -71.051 Base-Backbone interact. energy: 0.080 local terms energy: -76.042210 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -22.445 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -206.969024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.285475 (E_RNA) where: Base-Base interactions energy: -137.331 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.314 local terms energy: -69.640908 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -13.221 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -204.133242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133242 (E_RNA) where: Base-Base interactions energy: -132.828 where: short stacking energy: -66.672 Base-Backbone interact. energy: -0.067 local terms energy: -71.238469 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -19.183 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -142.094521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.094521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.177323 (E_RNA) where: Base-Base interactions energy: -82.532 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.232 local terms energy: -59.413369 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -4.931 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -150.413931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.413931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.491700 (E_RNA) where: Base-Base interactions energy: -90.585 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.297 local terms energy: -59.609477 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -137.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.108822 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.166 local terms energy: -52.691447 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -4.047 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -125.090633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.090633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.090633 (E_RNA) where: Base-Base interactions energy: -76.847 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.154 local terms energy: -48.089462 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -231.223582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.223582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268414 (E_RNA) where: Base-Base interactions energy: -149.478 where: short stacking energy: -69.557 Base-Backbone interact. energy: -0.091 local terms energy: -81.699507 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -19.962 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -223.359292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.359292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.376259 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.001 local terms energy: -78.130585 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -20.151 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -234.102056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.102056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.102056 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.021 local terms energy: -85.194590 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: -0.000 (S_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: 191 Temperature: 1.050000 Total energy: -212.142689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.142689 (E_RNA) where: Base-Base interactions energy: -134.853 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.006 local terms energy: -77.283541 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.100000 Total energy: -206.101874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.101874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140407 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.306 local terms energy: -74.987547 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -18.973 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -207.270840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.270840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.301709 (E_RNA) where: Base-Base interactions energy: -139.215 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.152 local terms energy: -67.935519 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -17.362 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -145.624653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.624653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.624653 (E_RNA) where: Base-Base interactions energy: -84.257 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.088 local terms energy: -61.279970 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -138.157320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.157320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.157320 (E_RNA) where: Base-Base interactions energy: -80.930 where: short stacking energy: -43.200 Base-Backbone interact. energy: -0.101 local terms energy: -57.126551 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -129.319037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.319037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.319037 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -41.008 Base-Backbone interact. energy: 0.480 local terms energy: -58.350712 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -4.240 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -110.434502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.434502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483461 (E_RNA) where: Base-Base interactions energy: -56.589 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.147 local terms energy: -53.748058 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -2.664 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -231.721003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.721003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.721003 (E_RNA) where: Base-Base interactions energy: -151.220 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.037 local terms energy: -80.464357 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -24.246 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -220.806504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.806504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.806504 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -61.158 Base-Backbone interact. energy: -0.002 local terms energy: -73.794728 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: -0.000 (S_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: 192 Temperature: 1.000000 Total energy: -227.761042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.761042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.827248 (E_RNA) where: Base-Base interactions energy: -145.990 where: short stacking energy: -78.917 Base-Backbone interact. energy: 0.130 local terms energy: -81.968128 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -20.671 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -210.666263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.666263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.794952 (E_RNA) where: Base-Base interactions energy: -132.126 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.008 local terms energy: -78.661190 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -211.143835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.143835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.157109 (E_RNA) where: Base-Base interactions energy: -139.325 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.072 local terms energy: -71.759359 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -14.593 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: 192 Temperature: 1.150000 Total energy: -194.633845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.657252 (E_RNA) where: Base-Base interactions energy: -126.319 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.150 local terms energy: -68.188115 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -14.277 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -143.637692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.637692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.651480 (E_RNA) where: Base-Base interactions energy: -81.317 where: short stacking energy: -52.868 Base-Backbone interact. energy: 0.884 local terms energy: -63.218521 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -4.146 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: 192 Temperature: 1.250000 Total energy: -135.364897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.364897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.364897 (E_RNA) where: Base-Base interactions energy: -81.768 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.064 local terms energy: -53.532328 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.656 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -146.682932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.709639 (E_RNA) where: Base-Base interactions energy: -80.894 where: short stacking energy: -45.286 Base-Backbone interact. energy: -0.496 local terms energy: -65.319527 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -11.835 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -120.785048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.785048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.827867 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -47.222 Base-Backbone interact. energy: -0.254 local terms energy: -47.142865 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -3.263 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -8.631 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: 193 Temperature: 0.900000 Total energy: -233.962032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.962032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.962032 (E_RNA) where: Base-Base interactions energy: -155.592 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.003 local terms energy: -78.366420 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -21.080 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -232.911226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.911226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.959618 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -71.013 Base-Backbone interact. energy: 0.046 local terms energy: -78.811642 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -21.886 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: 193 Temperature: 1.000000 Total energy: -222.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.205376 (E_RNA) where: Base-Base interactions energy: -149.209 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.493 local terms energy: -72.502853 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.238 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -201.398122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.986508 (E_RNA) where: Base-Base interactions energy: -128.899 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.012 local terms energy: -73.075128 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -163.552464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.552464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.552464 (E_RNA) where: Base-Base interactions energy: -98.952 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.225 local terms energy: -64.374909 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -10.892 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -208.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.565329 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -69.103 Base-Backbone interact. energy: 0.123 local terms energy: -70.032459 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.294 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -145.210684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.210684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.302580 (E_RNA) where: Base-Base interactions energy: -88.602 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.520 local terms energy: -56.180701 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -3.771 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -143.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.169134 (E_RNA) where: Base-Base interactions energy: -85.929 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.059 local terms energy: -57.181846 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -8.360 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: 193 Temperature: 1.300000 Total energy: -149.759814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.759814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.781225 (E_RNA) where: Base-Base interactions energy: -82.706 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.125 local terms energy: -66.950465 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -9.460 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -112.798310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.005119 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.003 local terms energy: -50.665191 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -6.656 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -236.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164710 (E_RNA) where: Base-Base interactions energy: -158.153 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.001 local terms energy: -79.010575 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -222.071823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.071823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.071823 (E_RNA) where: Base-Base interactions energy: -143.693 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.082 local terms energy: -78.296821 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -22.283 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -204.056835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441685 (E_RNA) where: Base-Base interactions energy: -125.945 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.084 local terms energy: -78.413208 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -20.971 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -208.234462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.234462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234462 (E_RNA) where: Base-Base interactions energy: -138.500 where: short stacking energy: -62.681 Base-Backbone interact. energy: 1.427 local terms energy: -71.161154 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -18.149 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -176.707557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.707557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.739266 (E_RNA) where: Base-Base interactions energy: -105.589 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.047 local terms energy: -71.103325 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -12.842 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -145.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.485786 (E_RNA) where: Base-Base interactions energy: -86.244 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.469 local terms energy: -58.772855 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: -0.000 (S_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: 194 Temperature: 1.200000 Total energy: -162.155960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.155960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.155960 (E_RNA) where: Base-Base interactions energy: -105.667 where: short stacking energy: -54.326 Base-Backbone interact. energy: -1.146 local terms energy: -55.343762 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -11.590 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -140.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.126618 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.511 local terms energy: -57.641070 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -8.504 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -144.779445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.779445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.807738 (E_RNA) where: Base-Base interactions energy: -85.339 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.062 local terms energy: -59.406073 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -12.812 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -136.291068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.291068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.317598 (E_RNA) where: Base-Base interactions energy: -77.227 where: short stacking energy: -39.685 Base-Backbone interact. energy: -0.280 local terms energy: -58.810439 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -9.229 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: 195 Temperature: 0.900000 Total energy: -235.324035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.324035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342105 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.030 local terms energy: -75.629157 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -20.563 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -227.052532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.052532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052532 (E_RNA) where: Base-Base interactions energy: -154.341 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.006 local terms energy: -72.705689 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -21.695 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -206.506538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.506538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.152177 (E_RNA) where: Base-Base interactions energy: -137.533 where: short stacking energy: -76.710 Base-Backbone interact. energy: -0.083 local terms energy: -69.535403 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -209.198378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198378 (E_RNA) where: Base-Base interactions energy: -130.601 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.023 local terms energy: -78.574379 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -19.736 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -204.037418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.059485 (E_RNA) where: Base-Base interactions energy: -131.323 where: short stacking energy: -75.432 Base-Backbone interact. energy: 0.030 local terms energy: -72.766022 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -19.969 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: 195 Temperature: 1.150000 Total energy: -158.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.572358 (E_RNA) where: Base-Base interactions energy: -101.090 where: short stacking energy: -54.359 Base-Backbone interact. energy: -1.237 local terms energy: -56.245321 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -12.395 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -157.133841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.133841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.153854 (E_RNA) where: Base-Base interactions energy: -89.912 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.169 local terms energy: -67.072596 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -7.111 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -144.075938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.075938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.083333 (E_RNA) where: Base-Base interactions energy: -83.272 where: short stacking energy: -40.254 Base-Backbone interact. energy: 0.128 local terms energy: -60.939663 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -5.398 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -129.710479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.710479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.715433 (E_RNA) where: Base-Base interactions energy: -70.198 where: short stacking energy: -41.962 Base-Backbone interact. energy: -1.046 local terms energy: -58.470690 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -4.634 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.178601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.178601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.178601 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.074 local terms energy: -60.899907 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -10.779 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.814078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.814078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814078 (E_RNA) where: Base-Base interactions energy: -147.843 where: short stacking energy: -77.526 Base-Backbone interact. energy: -0.010 local terms energy: -82.961248 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -22.848 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: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -222.628064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628064 (E_RNA) where: Base-Base interactions energy: -144.005 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.020 local terms energy: -78.602575 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -208.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.689003 (E_RNA) where: Base-Base interactions energy: -134.774 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.001 local terms energy: -73.914293 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -19.263 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -204.369913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.369913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.114992 (E_RNA) where: Base-Base interactions energy: -134.696 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.163 local terms energy: -70.255739 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.745 (S_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: -191.369282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.369282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.369282 (E_RNA) where: Base-Base interactions energy: -127.672 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.148 local terms energy: -63.549000 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: -0.000 (S_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: 196 Temperature: 1.150000 Total energy: -159.196534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.196534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.211824 (E_RNA) where: Base-Base interactions energy: -101.877 where: short stacking energy: -36.757 Base-Backbone interact. energy: 0.093 local terms energy: -57.428109 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -5.177 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -154.163615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.163615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.182498 (E_RNA) where: Base-Base interactions energy: -94.529 where: short stacking energy: -53.865 Base-Backbone interact. energy: -1.360 local terms energy: -58.293148 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -8.697 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -138.135493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.135493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.182468 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -44.551 Base-Backbone interact. energy: -0.196 local terms energy: -65.767596 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -9.948 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -135.111408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.111408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.127464 (E_RNA) where: Base-Base interactions energy: -75.087 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.135 local terms energy: -59.904864 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -6.866 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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -132.833500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.833500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.912298 (E_RNA) where: Base-Base interactions energy: -77.086 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.090 local terms energy: -55.736022 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -8.644 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -230.313074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.313074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.313074 (E_RNA) where: Base-Base interactions energy: -157.466 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.055 local terms energy: -72.791215 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 0.950000 Total energy: -220.911503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.911503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914467 (E_RNA) where: Base-Base interactions energy: -144.798 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.005 local terms energy: -76.111802 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.307 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: 197 Temperature: 1.000000 Total energy: -202.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.583874 (E_RNA) where: Base-Base interactions energy: -129.225 where: short stacking energy: -52.751 Base-Backbone interact. energy: -0.104 local terms energy: -73.254619 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -18.209 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -214.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.439674 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -67.749 Base-Backbone interact. energy: 0.265 local terms energy: -71.455561 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -20.356 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -181.333405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.333405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.941311 (E_RNA) where: Base-Base interactions energy: -110.253 where: short stacking energy: -66.106 Base-Backbone interact. energy: -0.030 local terms energy: -71.658168 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -168.765203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.798591 (E_RNA) where: Base-Base interactions energy: -115.960 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.180 local terms energy: -52.658097 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -6.540 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -169.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.033032 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.404 local terms energy: -59.987436 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -10.912 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -146.686122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.686122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.686122 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.195 local terms energy: -62.915114 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -9.756 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -142.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.180343 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.213 local terms energy: -63.748197 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -10.229 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -119.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.098467 (E_RNA) where: Base-Base interactions energy: -77.170 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.733 local terms energy: -42.195021 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -1.498 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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -227.947148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.947148 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -70.257 Base-Backbone interact. energy: -0.014 local terms energy: -80.514761 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -20.784 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -223.497342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.497342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582447 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.017 local terms energy: -79.154597 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -22.354 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -218.740590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.740590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.740590 (E_RNA) where: Base-Base interactions energy: -142.542 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.050 local terms energy: -76.149185 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -19.114 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -205.277130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277130 (E_RNA) where: Base-Base interactions energy: -123.670 where: short stacking energy: -47.751 Base-Backbone interact. energy: -1.044 local terms energy: -80.563084 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -171.848511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.848511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.848511 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.626 local terms energy: -70.904338 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -14.236 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -168.628426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.628426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.628426 (E_RNA) where: Base-Base interactions energy: -105.243 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.289 local terms energy: -63.096240 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -13.406 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -136.546008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.546008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.672084 (E_RNA) where: Base-Base interactions energy: -80.185 where: short stacking energy: -42.908 Base-Backbone interact. energy: 0.511 local terms energy: -56.997719 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -1.273 tors. eta vs tors. theta energy: -7.521 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -165.415336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.415336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.664809 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.054 local terms energy: -61.611939 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -13.663 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -134.157580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.157580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.177942 (E_RNA) where: Base-Base interactions energy: -82.918 where: short stacking energy: -40.518 Base-Backbone interact. energy: 0.086 local terms energy: -51.345698 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -8.557 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -9.078 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -130.221482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.221482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.242591 (E_RNA) where: Base-Base interactions energy: -81.718 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.259 local terms energy: -48.265092 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -9.157 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: 199 Temperature: 0.900000 Total energy: -234.500282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.500282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.500282 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -80.632 Base-Backbone interact. energy: 0.909 local terms energy: -84.668960 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -23.233 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -229.465099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.465099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.465099 (E_RNA) where: Base-Base interactions energy: -151.558 where: short stacking energy: -58.703 Base-Backbone interact. energy: 1.080 local terms energy: -78.987082 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -19.235 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -214.060082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.060082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065293 (E_RNA) where: Base-Base interactions energy: -137.245 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.662 local terms energy: -76.157817 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -15.520 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -225.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375559 (E_RNA) where: Base-Base interactions energy: -142.031 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.332 local terms energy: -83.012863 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -21.206 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -166.871977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.871977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.973252 (E_RNA) where: Base-Base interactions energy: -107.383 where: short stacking energy: -50.936 Base-Backbone interact. energy: -0.620 local terms energy: -58.970271 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -10.004 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -156.000507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.000507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.186561 (E_RNA) where: Base-Base interactions energy: -90.688 where: short stacking energy: -53.232 Base-Backbone interact. energy: 2.076 local terms energy: -67.574170 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -13.421 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -168.154298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.154298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.154298 (E_RNA) where: Base-Base interactions energy: -103.536 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.107 local terms energy: -64.511338 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_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: 199 Temperature: 1.250000 Total energy: -189.336058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.336058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.337469 (E_RNA) where: Base-Base interactions energy: -118.322 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.033 local terms energy: -70.982134 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -16.417 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -123.875552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.875552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.875552 (E_RNA) where: Base-Base interactions energy: -76.557 where: short stacking energy: -35.843 Base-Backbone interact. energy: -0.188 local terms energy: -47.131163 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -2.900 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -128.828427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958374 (E_RNA) where: Base-Base interactions energy: -74.237 where: short stacking energy: -38.482 Base-Backbone interact. energy: -0.113 local terms energy: -54.608366 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -6.077 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -228.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.984991 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -71.742 Base-Backbone interact. energy: -0.042 local terms energy: -81.607233 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -22.406 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: 200 Temperature: 0.950000 Total energy: -226.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.011503 (E_RNA) where: Base-Base interactions energy: -149.093 where: short stacking energy: -67.581 Base-Backbone interact. energy: -0.720 local terms energy: -77.198664 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -17.775 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: 200 Temperature: 1.000000 Total energy: -222.606449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606449 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.002 local terms energy: -78.824567 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -21.864 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -201.652611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.652611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.652611 (E_RNA) where: Base-Base interactions energy: -135.670 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.100 local terms energy: -65.882325 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -16.119 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -162.586035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.586035 (E_RNA) where: Base-Base interactions energy: -90.743 where: short stacking energy: -48.633 Base-Backbone interact. energy: -0.972 local terms energy: -70.870889 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -9.627 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -169.608957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.608957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.618378 (E_RNA) where: Base-Base interactions energy: -105.310 where: short stacking energy: -45.661 Base-Backbone interact. energy: -0.203 local terms energy: -64.105191 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -10.828 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -176.314372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.314372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.594781 (E_RNA) where: Base-Base interactions energy: -114.763 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.189 local terms energy: -61.642278 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -11.988 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -157.718759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.718759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.846455 (E_RNA) where: Base-Base interactions energy: -92.388 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.091 local terms energy: -65.367084 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -15.097 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -125.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.501264 (E_RNA) where: Base-Base interactions energy: -71.539 where: short stacking energy: -36.339 Base-Backbone interact. energy: 0.130 local terms energy: -54.092693 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -8.017 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: 200 Temperature: 1.350000 Total energy: -121.616247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.616247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.630261 (E_RNA) where: Base-Base interactions energy: -74.576 where: short stacking energy: -47.634 Base-Backbone interact. energy: -0.146 local terms energy: -46.907609 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: 3.253 tors. eta vs tors. theta energy: -10.532 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -229.570775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.570775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.570775 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.008 local terms energy: -83.358669 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -231.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.966143 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.002 local terms energy: -79.228509 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -23.569 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -217.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.040376 (E_RNA) where: Base-Base interactions energy: -143.202 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.096 local terms energy: -73.741611 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -16.988 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -211.580516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.580516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.596140 (E_RNA) where: Base-Base interactions energy: -135.544 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.005 local terms energy: -76.047211 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -21.066 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -170.271075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.271075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.271075 (E_RNA) where: Base-Base interactions energy: -108.166 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.001 local terms energy: -62.103747 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -18.992 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -200.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768757 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.151 local terms energy: -70.581221 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -15.736 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -183.261904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.261904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.261904 (E_RNA) where: Base-Base interactions energy: -127.403 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.227 local terms energy: -55.632680 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -12.458 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -134.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.840031 (E_RNA) where: Base-Base interactions energy: -82.085 where: short stacking energy: -34.601 Base-Backbone interact. energy: -0.356 local terms energy: -52.398959 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -3.582 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -125.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.826901 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.185 local terms energy: -51.523488 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -4.725 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -120.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.357776 (E_RNA) where: Base-Base interactions energy: -65.663 where: short stacking energy: -27.419 Base-Backbone interact. energy: -0.337 local terms energy: -54.357589 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -4.306 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -244.817728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.817728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855304 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.002 local terms energy: -81.085511 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -22.274 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -218.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.037523 (E_RNA) where: Base-Base interactions energy: -142.631 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.644 local terms energy: -75.762132 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.548 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: 202 Temperature: 1.000000 Total energy: -221.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.374679 (E_RNA) where: Base-Base interactions energy: -150.900 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.127 local terms energy: -70.347628 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -20.869 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -214.513087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.513087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.517845 (E_RNA) where: Base-Base interactions energy: -140.747 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.098 local terms energy: -73.672093 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -21.456 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -216.777585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.777585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.779226 (E_RNA) where: Base-Base interactions energy: -140.774 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.003 local terms energy: -76.002095 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -22.375 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -175.711866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711866 (E_RNA) where: Base-Base interactions energy: -105.770 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.018 local terms energy: -69.924475 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: -0.000 (S_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: 202 Temperature: 1.200000 Total energy: -196.948471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.948471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.948471 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.839 local terms energy: -73.923590 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -127.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512431 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.151 local terms energy: -48.851121 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -2.244 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -179.967028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.967028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.325213 (E_RNA) where: Base-Base interactions energy: -124.879 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.006 local terms energy: -56.440237 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -117.394308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.394308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.432573 (E_RNA) where: Base-Base interactions energy: -57.229 where: short stacking energy: -36.135 Base-Backbone interact. energy: -0.950 local terms energy: -59.253035 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.140 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -234.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066428 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.125 local terms energy: -80.359021 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -233.528672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.528672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.528672 (E_RNA) where: Base-Base interactions energy: -153.231 where: short stacking energy: -72.640 Base-Backbone interact. energy: 0.494 local terms energy: -80.791348 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.925 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -217.806901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.806901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.806901 (E_RNA) where: Base-Base interactions energy: -140.312 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.005 local terms energy: -77.490752 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -21.206 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -208.013083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013083 (E_RNA) where: Base-Base interactions energy: -134.157 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.028 local terms energy: -73.828018 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -21.598 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -213.939517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.969463 (E_RNA) where: Base-Base interactions energy: -137.366 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.181 local terms energy: -76.422659 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -19.078 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -184.248965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.248965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.291839 (E_RNA) where: Base-Base interactions energy: -114.088 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.800 local terms energy: -69.404426 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -13.811 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -173.362952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.362952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.386126 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -41.902 Base-Backbone interact. energy: -0.443 local terms energy: -62.288360 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -6.616 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: 203 Temperature: 1.250000 Total energy: -183.906191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.906191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.949310 (E_RNA) where: Base-Base interactions energy: -121.778 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.027 local terms energy: -62.144159 where: bonds (distance) C4'-P energy: -7.988 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -15.012 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -130.910770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.910770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910770 (E_RNA) where: Base-Base interactions energy: -75.159 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.028 local terms energy: -55.723784 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -125.539615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.539615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.555075 (E_RNA) where: Base-Base interactions energy: -85.912 where: short stacking energy: -39.504 Base-Backbone interact. energy: -0.017 local terms energy: -39.625583 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -2.001 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -222.368281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.368281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392194 (E_RNA) where: Base-Base interactions energy: -147.837 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.164 local terms energy: -74.391286 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -18.089 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: 204 Temperature: 0.950000 Total energy: -221.454192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.454192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503320 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.059 local terms energy: -80.250961 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -17.581 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -206.158558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.610780 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -70.299 Base-Backbone interact. energy: -1.047 local terms energy: -76.749383 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -204.572967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.572967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.809401 (E_RNA) where: Base-Base interactions energy: -132.001 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.325 local terms energy: -73.483503 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -205.873170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.873170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.873170 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.296 local terms energy: -68.944051 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -12.868 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -201.295048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.295048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394073 (E_RNA) where: Base-Base interactions energy: -130.420 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.066 local terms energy: -70.908092 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -16.835 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -164.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.525640 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -43.449 Base-Backbone interact. energy: -0.159 local terms energy: -68.492043 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -9.225 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -141.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981630 (E_RNA) where: Base-Base interactions energy: -81.561 where: short stacking energy: -44.328 Base-Backbone interact. energy: -0.221 local terms energy: -60.199843 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -10.631 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: 204 Temperature: 1.300000 Total energy: -132.996222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.996222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.074276 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.195 local terms energy: -63.303603 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -8.709 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: 204 Temperature: 1.350000 Total energy: -130.644242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.757757 (E_RNA) where: Base-Base interactions energy: -79.011 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.529 local terms energy: -51.217666 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -4.291 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -234.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.071941 (E_RNA) where: Base-Base interactions energy: -165.632 where: short stacking energy: -70.986 Base-Backbone interact. energy: -0.110 local terms energy: -68.329777 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -17.686 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -214.230402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260952 (E_RNA) where: Base-Base interactions energy: -139.400 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.012 local terms energy: -75.849267 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -210.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.727956 (E_RNA) where: Base-Base interactions energy: -138.133 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.197 local terms energy: -72.398585 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -13.558 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -219.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530702 (E_RNA) where: Base-Base interactions energy: -150.602 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.016 local terms energy: -68.912242 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -20.347 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -202.190483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.190483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.190483 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.408 local terms energy: -65.306335 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -16.494 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -207.456623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456623 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.031 local terms energy: -58.584725 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -13.371 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -149.978486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.978486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.981724 (E_RNA) where: Base-Base interactions energy: -84.898 where: short stacking energy: -44.606 Base-Backbone interact. energy: -0.106 local terms energy: -64.977507 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -13.034 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -145.123835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.123835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.205061 (E_RNA) where: Base-Base interactions energy: -85.863 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.052 local terms energy: -59.290036 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -12.110 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: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -131.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.728242 (E_RNA) where: Base-Base interactions energy: -71.719 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.011 local terms energy: -59.998561 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -134.668623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.668623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.814083 (E_RNA) where: Base-Base interactions energy: -85.074 where: short stacking energy: -40.750 Base-Backbone interact. energy: -0.306 local terms energy: -49.433994 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -4.471 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -224.865090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.865090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.946313 (E_RNA) where: Base-Base interactions energy: -140.732 where: short stacking energy: -79.053 Base-Backbone interact. energy: -0.048 local terms energy: -85.166791 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 1.081 (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: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -230.270161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.270161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.347150 (E_RNA) where: Base-Base interactions energy: -147.974 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.001 local terms energy: -82.372639 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -21.409 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -232.481829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.481829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.598147 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -77.560 Base-Backbone interact. energy: 0.202 local terms energy: -82.555639 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.179 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -205.274583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.274583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.407542 (E_RNA) where: Base-Base interactions energy: -139.400 where: short stacking energy: -57.884 Base-Backbone interact. energy: -0.324 local terms energy: -65.683216 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -194.465056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.465056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008336 (E_RNA) where: Base-Base interactions energy: -123.115 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.125 local terms energy: -71.768347 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -15.401 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: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -193.946688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.946688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.169956 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.813 local terms energy: -66.341831 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -12.661 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -158.619144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.619144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.628948 (E_RNA) where: Base-Base interactions energy: -98.358 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.444 local terms energy: -59.826300 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -9.791 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: 206 Temperature: 1.250000 Total energy: -133.819502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819502 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.110 local terms energy: -58.663558 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -10.129 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -123.413779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.413779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.413779 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.065 local terms energy: -54.895371 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.652 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -127.376377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.376377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.376377 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -39.134 Base-Backbone interact. energy: 0.499 local terms energy: -48.477371 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_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: 207 Temperature: 0.900000 Total energy: -233.764073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.061537 (E_RNA) where: Base-Base interactions energy: -149.145 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.124 local terms energy: -85.792509 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -216.996823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996823 (E_RNA) where: Base-Base interactions energy: -143.236 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.059 local terms energy: -73.702499 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -16.530 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -231.328054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.328054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414460 (E_RNA) where: Base-Base interactions energy: -151.622 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.017 local terms energy: -79.775292 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -23.119 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -217.273386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.273386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.338531 (E_RNA) where: Base-Base interactions energy: -135.979 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.007 local terms energy: -81.352309 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -19.091 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -202.863744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.863744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.875289 (E_RNA) where: Base-Base interactions energy: -130.463 where: short stacking energy: -53.587 Base-Backbone interact. energy: -0.470 local terms energy: -71.942725 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -11.833 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: 207 Temperature: 1.150000 Total energy: -155.590198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.590198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.604702 (E_RNA) where: Base-Base interactions energy: -92.346 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.071 local terms energy: -63.188369 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -11.289 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: 207 Temperature: 1.200000 Total energy: -146.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.193687 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -33.953 Base-Backbone interact. energy: -0.185 local terms energy: -64.329514 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -127.836736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.836736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.836736 (E_RNA) where: Base-Base interactions energy: -73.436 where: short stacking energy: -33.800 Base-Backbone interact. energy: -1.059 local terms energy: -53.341977 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -1.344 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.213811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.213811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.283167 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.086 local terms energy: -58.824261 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -8.787 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -128.867783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.867783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961719 (E_RNA) where: Base-Base interactions energy: -83.136 where: short stacking energy: -36.567 Base-Backbone interact. energy: 0.856 local terms energy: -46.681697 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -9.353 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -7.580 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -215.683286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.683286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.683286 (E_RNA) where: Base-Base interactions energy: -139.705 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.348 local terms energy: -75.629556 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -201.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.062140 (E_RNA) where: Base-Base interactions energy: -130.453 where: short stacking energy: -63.692 Base-Backbone interact. energy: -0.008 local terms energy: -71.600386 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -219.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177857 (E_RNA) where: Base-Base interactions energy: -151.287 where: short stacking energy: -67.043 Base-Backbone interact. energy: -0.016 local terms energy: -67.875027 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -16.568 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -212.388833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.388833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.398146 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.221 local terms energy: -61.301879 where: bonds (distance) C4'-P energy: -5.275 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.979 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -205.900138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.900138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.906955 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -65.469 Base-Backbone interact. energy: 0.121 local terms energy: -68.466619 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -16.624 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -161.406926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.406926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.406926 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.012 local terms energy: -64.522265 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_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: -151.741236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.774739 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -50.212 Base-Backbone interact. energy: -0.014 local terms energy: -58.360961 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -12.463 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -136.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057687 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.421 local terms energy: -53.186860 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -9.284 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -124.005704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.005704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.005704 (E_RNA) where: Base-Base interactions energy: -64.496 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.092 local terms energy: -59.417427 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.757 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -110.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.831745 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -29.200 Base-Backbone interact. energy: -1.036 local terms energy: -38.054297 where: bonds (distance) C4'-P energy: -7.047 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: -0.000 (S_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: 209 Temperature: 0.900000 Total energy: -233.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.979387 (E_RNA) where: Base-Base interactions energy: -148.677 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.062 local terms energy: -85.240671 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -212.768110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.768110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.768110 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.003 local terms energy: -72.674407 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -19.349 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -210.482427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.482427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.482427 (E_RNA) where: Base-Base interactions energy: -131.372 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.035 local terms energy: -79.075970 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: -0.000 (S_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: 209 Temperature: 1.050000 Total energy: -210.611336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.611336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611336 (E_RNA) where: Base-Base interactions energy: -134.581 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.765 local terms energy: -75.265208 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -203.802309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.802309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.879933 (E_RNA) where: Base-Base interactions energy: -134.087 where: short stacking energy: -64.667 Base-Backbone interact. energy: 0.725 local terms energy: -70.518359 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.087 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -155.880939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.880939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.145299 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.065 local terms energy: -62.992282 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -11.902 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -140.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.466447 (E_RNA) where: Base-Base interactions energy: -88.782 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.092 local terms energy: -51.592231 where: bonds (distance) C4'-P energy: -7.226 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -132.085508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.085508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.085508 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.057 local terms energy: -49.503313 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -135.044755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.044755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.049982 (E_RNA) where: Base-Base interactions energy: -76.653 where: short stacking energy: -43.378 Base-Backbone interact. energy: -0.852 local terms energy: -57.545524 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -4.742 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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -120.701471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.701471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.719375 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.415 local terms energy: -52.561398 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: 0.635 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: -221.136718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.170470 (E_RNA) where: Base-Base interactions energy: -136.028 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.034 local terms energy: -85.108730 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -22.648 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: 210 Temperature: 0.950000 Total energy: -225.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.391955 (E_RNA) where: Base-Base interactions energy: -148.177 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.007 local terms energy: -77.207814 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -19.349 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -221.681545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681545 (E_RNA) where: Base-Base interactions energy: -150.286 where: short stacking energy: -79.459 Base-Backbone interact. energy: -0.319 local terms energy: -71.076667 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -217.554576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.554576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.564709 (E_RNA) where: Base-Base interactions energy: -139.467 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.368 local terms energy: -77.729812 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -20.470 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -213.407807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.407807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.432873 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.006 local terms energy: -73.347136 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -21.234 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -152.507995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.507995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.531228 (E_RNA) where: Base-Base interactions energy: -92.710 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.084 local terms energy: -59.737048 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -6.767 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: 210 Temperature: 1.200000 Total energy: -164.222573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.222573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.228245 (E_RNA) where: Base-Base interactions energy: -109.612 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.117 local terms energy: -54.499184 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -8.307 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -124.384452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.384452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.445089 (E_RNA) where: Base-Base interactions energy: -73.968 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.027 local terms energy: -50.449894 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -3.299 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -134.299652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299652 (E_RNA) where: Base-Base interactions energy: -75.269 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.088 local terms energy: -58.942007 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -9.825 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -134.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.656908 (E_RNA) where: Base-Base interactions energy: -80.491 where: short stacking energy: -45.276 Base-Backbone interact. energy: -0.322 local terms energy: -54.844306 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -234.451451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.451451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451451 (E_RNA) where: Base-Base interactions energy: -151.724 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.005 local terms energy: -82.722681 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -220.372517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.372517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.411286 (E_RNA) where: Base-Base interactions energy: -148.107 where: short stacking energy: -70.380 Base-Backbone interact. energy: 0.210 local terms energy: -72.514338 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -17.283 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -210.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.068959 (E_RNA) where: Base-Base interactions energy: -137.780 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.439 local terms energy: -71.849861 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -13.053 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -209.936774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.936774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.945162 (E_RNA) where: Base-Base interactions energy: -130.315 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.055 local terms energy: -79.574997 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -16.326 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -214.174745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.174745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.222797 (E_RNA) where: Base-Base interactions energy: -137.606 where: short stacking energy: -71.952 Base-Backbone interact. energy: -0.001 local terms energy: -76.616334 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.873 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -175.279126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.338391 (E_RNA) where: Base-Base interactions energy: -112.045 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.002 local terms energy: -63.291299 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -13.560 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -144.694771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.694771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.762186 (E_RNA) where: Base-Base interactions energy: -83.115 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.463 local terms energy: -61.184261 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -9.811 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -138.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.952017 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.146 local terms energy: -49.824506 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -135.740500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.020546 (E_RNA) where: Base-Base interactions energy: -86.874 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.843 local terms energy: -48.304321 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -3.706 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -132.345190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.345190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.352760 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -37.562 Base-Backbone interact. energy: -0.263 local terms energy: -47.265860 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -7.159 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -222.445421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.445421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.485286 (E_RNA) where: Base-Base interactions energy: -133.658 where: short stacking energy: -70.278 Base-Backbone interact. energy: -0.638 local terms energy: -88.189576 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.081 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: 212 Temperature: 0.950000 Total energy: -233.802870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.802870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.802870 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.013 local terms energy: -82.155191 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: -0.000 (S_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: 212 Temperature: 1.000000 Total energy: -220.421696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.421696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.421696 (E_RNA) where: Base-Base interactions energy: -141.507 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.320 local terms energy: -78.594715 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 1.050000 Total energy: -215.745066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.745066 (E_RNA) where: Base-Base interactions energy: -137.597 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.105 local terms energy: -78.042978 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -22.481 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -196.458064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.458064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.509665 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.001 local terms energy: -69.368328 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -19.420 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -197.565258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.574673 (E_RNA) where: Base-Base interactions energy: -123.543 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.022 local terms energy: -74.009084 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -16.060 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: 212 Temperature: 1.200000 Total energy: -145.874528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.874528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.924547 (E_RNA) where: Base-Base interactions energy: -92.085 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.091 local terms energy: -53.748270 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -9.906 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -133.312210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.312210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.312210 (E_RNA) where: Base-Base interactions energy: -74.723 where: short stacking energy: -39.096 Base-Backbone interact. energy: 0.643 local terms energy: -59.231587 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -6.643 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -120.039104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.039104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.904321 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.812 local terms energy: -54.026294 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -92.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.073358 (E_RNA) where: Base-Base interactions energy: -37.200 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.178 local terms energy: -56.695445 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -230.030176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030176 (E_RNA) where: Base-Base interactions energy: -151.732 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.000 local terms energy: -78.298311 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -18.840 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: 213 Temperature: 0.950000 Total energy: -213.796348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.796348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.833479 (E_RNA) where: Base-Base interactions energy: -139.193 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.171 local terms energy: -74.470134 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -16.828 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -235.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.119356 (E_RNA) where: Base-Base interactions energy: -157.064 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.037 local terms energy: -79.018229 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -20.026 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -217.324422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362808 (E_RNA) where: Base-Base interactions energy: -144.166 where: short stacking energy: -72.953 Base-Backbone interact. energy: 0.186 local terms energy: -73.383172 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.447 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -208.737466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.815855 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.016 local terms energy: -84.561788 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -23.377 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -194.485224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.485224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.522492 (E_RNA) where: Base-Base interactions energy: -123.491 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.003 local terms energy: -71.027786 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -16.209 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: 213 Temperature: 1.200000 Total energy: -163.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.833227 (E_RNA) where: Base-Base interactions energy: -105.786 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.018 local terms energy: -58.029490 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -1.504 tors. eta vs tors. theta energy: -18.192 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -147.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.862487 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.027 local terms energy: -53.442584 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -1.533 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -126.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.866188 (E_RNA) where: Base-Base interactions energy: -81.405 where: short stacking energy: -39.989 Base-Backbone interact. energy: -1.181 local terms energy: -44.280134 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -2.041 tors. eta vs tors. theta energy: -5.907 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -123.306141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.306141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347187 (E_RNA) where: Base-Base interactions energy: -75.544 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.180 local terms energy: -47.623679 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -10.416 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -0.866 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -224.897859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.930858 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.044 local terms energy: -81.241220 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.857 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -220.341478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.341478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.341478 (E_RNA) where: Base-Base interactions energy: -146.413 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.173 local terms energy: -73.755954 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -213.625066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625066 (E_RNA) where: Base-Base interactions energy: -146.523 where: short stacking energy: -62.393 Base-Backbone interact. energy: 0.670 local terms energy: -67.771706 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -214.130814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.130814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.130814 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.104 local terms energy: -75.409640 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -21.156 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -209.459171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.459171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.188463 (E_RNA) where: Base-Base interactions energy: -133.198 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.003 local terms energy: -76.987631 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.878 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -207.115595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.115595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.160283 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.002 local terms energy: -74.927570 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -20.919 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -158.914995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.914995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.247476 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.118 local terms energy: -60.689672 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -170.222262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.222262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.258911 (E_RNA) where: Base-Base interactions energy: -109.605 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.004 local terms energy: -60.649696 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -9.557 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -133.427964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.427964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.427964 (E_RNA) where: Base-Base interactions energy: -75.494 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.049 local terms energy: -57.884809 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -10.835 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -138.786401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.786401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.790383 (E_RNA) where: Base-Base interactions energy: -80.663 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.162 local terms energy: -57.964985 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -10.575 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: 215 Temperature: 0.900000 Total energy: -224.285889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.433340 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.093 local terms energy: -73.237879 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.808 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -229.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026938 (E_RNA) where: Base-Base interactions energy: -152.442 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.242 local terms energy: -76.343115 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -21.490 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -209.427831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.427831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.427831 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.059 local terms energy: -70.809318 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -206.249201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.249201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249201 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.030 local terms energy: -68.430326 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.870 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -178.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.442084 (E_RNA) where: Base-Base interactions energy: -120.293 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.089 local terms energy: -58.060394 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -14.311 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -185.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608131 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.099 local terms energy: -55.769656 where: bonds (distance) C4'-P energy: -6.956 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -16.694 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -154.360527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.360527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.211217 (E_RNA) where: Base-Base interactions energy: -86.500 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.131 local terms energy: -68.580043 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -136.160010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.160010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.266609 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -33.098 Base-Backbone interact. energy: 1.071 local terms energy: -64.976649 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -5.190 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: 215 Temperature: 1.300000 Total energy: -125.929635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.929635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.965875 (E_RNA) where: Base-Base interactions energy: -72.745 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.121 local terms energy: -53.098909 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -6.899 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: 215 Temperature: 1.350000 Total energy: -119.222182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.222182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.247177 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -31.991 Base-Backbone interact. energy: -0.076 local terms energy: -49.391036 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -1.916 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -235.383287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383287 (E_RNA) where: Base-Base interactions energy: -154.686 where: short stacking energy: -76.804 Base-Backbone interact. energy: -0.070 local terms energy: -80.627956 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -23.403 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -233.056825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.056825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.061538 (E_RNA) where: Base-Base interactions energy: -153.117 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.012 local terms energy: -79.932723 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.619 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -210.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.876301 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -77.115 Base-Backbone interact. energy: -0.501 local terms energy: -73.900455 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 1.050 (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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -207.279687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336714 (E_RNA) where: Base-Base interactions energy: -137.220 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.382 local terms energy: -69.733990 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -16.031 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -206.165630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.165630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.165630 (E_RNA) where: Base-Base interactions energy: -134.173 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.024 local terms energy: -71.968788 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: -0.000 (S_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: -201.955698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.955698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.030356 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.036 local terms energy: -66.402893 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -19.360 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -151.210268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.210268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.210268 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.745 local terms energy: -58.756920 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -127.947038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.947038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.145903 (E_RNA) where: Base-Base interactions energy: -80.224 where: short stacking energy: -40.430 Base-Backbone interact. energy: -0.005 local terms energy: -47.917194 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -2.943 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -149.979058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.003153 (E_RNA) where: Base-Base interactions energy: -88.790 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.700 local terms energy: -60.513306 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.366 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -152.358841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.358841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.358841 (E_RNA) where: Base-Base interactions energy: -85.682 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.027 local terms energy: -66.650301 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -10.659 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -239.750466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.750466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.774662 (E_RNA) where: Base-Base interactions energy: -158.847 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.723 local terms energy: -80.204888 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -21.744 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -219.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.683200 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.433 local terms energy: -73.972870 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -20.181 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -212.769756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.850445 (E_RNA) where: Base-Base interactions energy: -137.980 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.011 local terms energy: -74.859002 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -20.457 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -208.641342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.641342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.744310 (E_RNA) where: Base-Base interactions energy: -137.297 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.134 local terms energy: -71.314099 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -15.872 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -202.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.812714 (E_RNA) where: Base-Base interactions energy: -127.107 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.388 local terms energy: -75.317703 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.409 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -197.264379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.264379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.333283 (E_RNA) where: Base-Base interactions energy: -125.938 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.143 local terms energy: -71.252439 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -164.199921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.199921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.576322 (E_RNA) where: Base-Base interactions energy: -99.613 where: short stacking energy: -52.274 Base-Backbone interact. energy: -1.256 local terms energy: -63.707092 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -12.605 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -163.089741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.089741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.167075 (E_RNA) where: Base-Base interactions energy: -100.033 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.117 local terms energy: -63.016890 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -15.158 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -106.302020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.302020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484774 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -40.944 Base-Backbone interact. energy: 2.181 local terms energy: -47.700131 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -6.424 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -134.026043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.026043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.028647 (E_RNA) where: Base-Base interactions energy: -84.237 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.111 local terms energy: -49.681128 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -5.107 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: 218 Temperature: 0.900000 Total energy: -230.796600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.796600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.805511 (E_RNA) where: Base-Base interactions energy: -153.999 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.024 local terms energy: -76.783066 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -21.847 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -221.553396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.553396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.584977 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.073 local terms energy: -79.129088 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.538 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -218.372677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.374865 (E_RNA) where: Base-Base interactions energy: -135.229 where: short stacking energy: -68.971 Base-Backbone interact. energy: -0.000 local terms energy: -83.146242 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -23.206 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -204.155650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.155650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.617892 (E_RNA) where: Base-Base interactions energy: -126.309 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.105 local terms energy: -78.204317 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -20.253 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -205.907061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.907061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.918883 (E_RNA) where: Base-Base interactions energy: -131.214 where: short stacking energy: -52.405 Base-Backbone interact. energy: 0.339 local terms energy: -75.043452 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -15.215 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -197.560528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.560528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.560793 (E_RNA) where: Base-Base interactions energy: -129.744 where: short stacking energy: -63.233 Base-Backbone interact. energy: 0.066 local terms energy: -67.882723 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 1.200000 Total energy: -159.411337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.411337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.599701 (E_RNA) where: Base-Base interactions energy: -94.022 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.345 local terms energy: -65.232799 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -12.128 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -165.840065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.840065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.062011 (E_RNA) where: Base-Base interactions energy: -102.727 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.170 local terms energy: -63.165238 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -9.539 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -130.491856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.491856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.143135 (E_RNA) where: Base-Base interactions energy: -73.876 where: short stacking energy: -47.980 Base-Backbone interact. energy: -0.900 local terms energy: -56.367244 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -121.320178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.338134 (E_RNA) where: Base-Base interactions energy: -62.677 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.023 local terms energy: -58.638554 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -10.898 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: 219 Temperature: 0.900000 Total energy: -231.426245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.426245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.426245 (E_RNA) where: Base-Base interactions energy: -151.831 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.178 local terms energy: -79.416821 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: -0.000 (S_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: 219 Temperature: 0.950000 Total energy: -223.484434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.484434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.514991 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -66.720 Base-Backbone interact. energy: 0.274 local terms energy: -80.947894 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -22.454 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -218.761898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.761898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761898 (E_RNA) where: Base-Base interactions energy: -144.174 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.080 local terms energy: -74.507654 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -200.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.922839 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -53.070 Base-Backbone interact. energy: 0.170 local terms energy: -73.792439 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -13.770 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: 219 Temperature: 1.100000 Total energy: -189.752752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.954677 (E_RNA) where: Base-Base interactions energy: -122.926 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.265 local terms energy: -66.763514 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -11.415 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -194.355649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.355649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.453849 (E_RNA) where: Base-Base interactions energy: -125.256 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.169 local terms energy: -69.028900 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.648 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -158.985632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.985632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.986123 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.148 local terms energy: -65.982472 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -11.726 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -147.725776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.725776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.792601 (E_RNA) where: Base-Base interactions energy: -95.710 where: short stacking energy: -47.897 Base-Backbone interact. energy: -1.350 local terms energy: -50.733329 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -2.221 tors. eta vs tors. theta energy: -8.777 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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -117.143620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.143620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.175908 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.603 local terms energy: -49.869306 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -6.488 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -134.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.433390 (E_RNA) where: Base-Base interactions energy: -82.201 where: short stacking energy: -44.544 Base-Backbone interact. energy: -0.018 local terms energy: -52.214969 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -7.498 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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -238.210370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.210370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.210370 (E_RNA) where: Base-Base interactions energy: -156.007 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.080 local terms energy: -82.123107 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -232.115737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.115737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.135510 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.047 local terms energy: -84.399243 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.733 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -224.456577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.456577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.456577 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -69.998 Base-Backbone interact. energy: 0.028 local terms energy: -78.329330 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -8.501 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -194.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.883002 (E_RNA) where: Base-Base interactions energy: -132.744 where: short stacking energy: -57.703 Base-Backbone interact. energy: 0.480 local terms energy: -62.619144 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -9.298 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -204.905689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.905689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.926301 (E_RNA) where: Base-Base interactions energy: -138.669 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.139 local terms energy: -66.118114 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -16.617 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -180.902953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.902953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.919036 (E_RNA) where: Base-Base interactions energy: -118.377 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.592 local terms energy: -61.949979 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -15.254 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: 220 Temperature: 1.200000 Total energy: -146.130274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.130274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134141 (E_RNA) where: Base-Base interactions energy: -90.061 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.071 local terms energy: -56.002464 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -5.938 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -156.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.534670 (E_RNA) where: Base-Base interactions energy: -94.931 where: short stacking energy: -46.813 Base-Backbone interact. energy: 1.511 local terms energy: -63.114233 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -11.745 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -163.944911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.944911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.082486 (E_RNA) where: Base-Base interactions energy: -103.431 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.260 local terms energy: -60.391494 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -13.931 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.586649 (E_RNA) where: Base-Base interactions energy: -58.669 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.253 local terms energy: -48.664449 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -5.421 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: 221 Temperature: 0.900000 Total energy: -236.977354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.977354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.044872 (E_RNA) where: Base-Base interactions energy: -157.080 where: short stacking energy: -67.622 Base-Backbone interact. energy: 0.200 local terms energy: -80.164978 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -23.398 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -226.018771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.018771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019227 (E_RNA) where: Base-Base interactions energy: -147.868 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.025 local terms energy: -78.126840 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -218.890326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.890326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.909116 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.135 local terms energy: -70.895488 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -21.212 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -193.754589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.754589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.587291 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -69.138 Base-Backbone interact. energy: 0.007 local terms energy: -71.967359 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -193.150444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.193564 (E_RNA) where: Base-Base interactions energy: -125.343 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.796 local terms energy: -67.055105 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -16.277 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -190.443776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.703491 (E_RNA) where: Base-Base interactions energy: -120.144 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.409 local terms energy: -70.150095 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.272 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -152.717841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.717841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.737348 (E_RNA) where: Base-Base interactions energy: -82.811 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.444 local terms energy: -69.482370 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -10.231 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -145.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.966311 (E_RNA) where: Base-Base interactions energy: -95.980 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.528 local terms energy: -49.458312 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.321 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -147.611419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.611419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.632160 (E_RNA) where: Base-Base interactions energy: -91.274 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.571 local terms energy: -55.787611 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -11.779 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -139.463433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.463433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.463433 (E_RNA) where: Base-Base interactions energy: -81.061 where: short stacking energy: -37.230 Base-Backbone interact. energy: -0.454 local terms energy: -57.948579 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_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: 222 Temperature: 0.900000 Total energy: -232.062864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.074713 (E_RNA) where: Base-Base interactions energy: -149.574 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.133 local terms energy: -82.367313 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.821 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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -224.259845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287679 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -65.257 Base-Backbone interact. energy: 0.473 local terms energy: -80.193086 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -15.914 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -205.923164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.923164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.974720 (E_RNA) where: Base-Base interactions energy: -129.257 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.134 local terms energy: -76.583786 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -16.544 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -197.906729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.906729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.719105 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.079 local terms energy: -68.461478 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -15.729 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -161.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.882681 (E_RNA) where: Base-Base interactions energy: -99.653 where: short stacking energy: -51.900 Base-Backbone interact. energy: -0.003 local terms energy: -62.226331 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -14.146 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -196.133439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.133439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.316131 (E_RNA) where: Base-Base interactions energy: -133.325 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.499 local terms energy: -62.492371 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -15.438 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -147.974066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.070744 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.165 local terms energy: -61.314017 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -11.594 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -139.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.854216 (E_RNA) where: Base-Base interactions energy: -88.350 where: short stacking energy: -55.848 Base-Backbone interact. energy: 3.285 local terms energy: -54.789143 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -8.717 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: 222 Temperature: 1.300000 Total energy: -146.179418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.179418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.225789 (E_RNA) where: Base-Base interactions energy: -97.110 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.068 local terms energy: -49.048022 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -6.399 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -120.412623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.412623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448111 (E_RNA) where: Base-Base interactions energy: -63.338 where: short stacking energy: -21.907 Base-Backbone interact. energy: 0.888 local terms energy: -57.998480 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -1.350 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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -235.640543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.640543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.681469 (E_RNA) where: Base-Base interactions energy: -147.962 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.000 local terms energy: -87.719361 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -21.734 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -232.879923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.879923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.914482 (E_RNA) where: Base-Base interactions energy: -150.750 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.025 local terms energy: -82.138952 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -21.798 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -213.961580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.961580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.965994 (E_RNA) where: Base-Base interactions energy: -138.688 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.007 local terms energy: -75.270895 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -20.896 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -198.975920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.975920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037078 (E_RNA) where: Base-Base interactions energy: -129.327 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.096 local terms energy: -69.613850 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -14.415 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -192.194629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.194671 (E_RNA) where: Base-Base interactions energy: -120.708 where: short stacking energy: -63.211 Base-Backbone interact. energy: 1.682 local terms energy: -73.168575 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -14.451 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -185.331271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.331271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343176 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -58.595 Base-Backbone interact. energy: -0.288 local terms energy: -63.661548 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -11.879 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -192.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.801681 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.109 local terms energy: -69.399526 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -17.134 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -154.669460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.872414 (E_RNA) where: Base-Base interactions energy: -87.656 where: short stacking energy: -42.001 Base-Backbone interact. energy: 2.170 local terms energy: -69.386325 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -12.257 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -140.574978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.574978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.574978 (E_RNA) where: Base-Base interactions energy: -92.372 where: short stacking energy: -55.175 Base-Backbone interact. energy: -0.005 local terms energy: -48.198458 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -1.256 tors. eta vs tors. theta energy: -9.967 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -139.791868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.791868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.839749 (E_RNA) where: Base-Base interactions energy: -73.742 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.081 local terms energy: -66.016569 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -8.634 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -234.324827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.461637 (E_RNA) where: Base-Base interactions energy: -155.399 where: short stacking energy: -75.263 Base-Backbone interact. energy: 0.096 local terms energy: -79.158642 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -19.542 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -229.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.602371 (E_RNA) where: Base-Base interactions energy: -144.055 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.529 local terms energy: -85.018108 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -18.785 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -215.879781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.879781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888449 (E_RNA) where: Base-Base interactions energy: -142.301 where: short stacking energy: -66.706 Base-Backbone interact. energy: -0.716 local terms energy: -72.871346 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -16.439 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -216.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889949 (E_RNA) where: Base-Base interactions energy: -141.198 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.040 local terms energy: -75.651206 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -19.149 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -181.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.166562 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.403 local terms energy: -65.705437 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -14.612 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -197.067139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.067139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.079135 (E_RNA) where: Base-Base interactions energy: -131.129 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.242 local terms energy: -65.708525 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -15.852 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -169.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.327833 (E_RNA) where: Base-Base interactions energy: -103.917 where: short stacking energy: -60.522 Base-Backbone interact. energy: 0.205 local terms energy: -65.615568 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -18.867 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: 224 Temperature: 1.250000 Total energy: -163.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.982226 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.109 local terms energy: -59.262351 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -7.679 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -139.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197134 (E_RNA) where: Base-Base interactions energy: -77.814 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.242 local terms energy: -61.140412 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -6.028 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -131.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372705 (E_RNA) where: Base-Base interactions energy: -71.550 where: short stacking energy: -45.225 Base-Backbone interact. energy: 1.177 local terms energy: -61.000204 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -10.923 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -230.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.760888 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.126 local terms energy: -81.212711 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -18.721 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -236.620449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.620449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.702265 (E_RNA) where: Base-Base interactions energy: -153.768 where: short stacking energy: -73.040 Base-Backbone interact. energy: -1.450 local terms energy: -81.483650 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -21.425 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -224.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.364201 (E_RNA) where: Base-Base interactions energy: -149.447 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.002 local terms energy: -74.915468 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -22.519 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: 225 Temperature: 1.050000 Total energy: -223.480091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.480091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.485024 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.005 local terms energy: -80.446778 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -21.309 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: 225 Temperature: 1.100000 Total energy: -158.414725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441829 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.011 local terms energy: -57.824421 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -0.502 tors. eta vs tors. theta energy: -13.762 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -167.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604909 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.355 local terms energy: -63.351542 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -10.415 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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -196.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929389 (E_RNA) where: Base-Base interactions energy: -134.412 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.746 local terms energy: -61.771252 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -15.166 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -139.455391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.455391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.455391 (E_RNA) where: Base-Base interactions energy: -84.794 where: short stacking energy: -34.920 Base-Backbone interact. energy: -0.062 local terms energy: -54.599402 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.300000 Total energy: -134.153907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.153907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319688 (E_RNA) where: Base-Base interactions energy: -79.038 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.042 local terms energy: -55.240172 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -6.255 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -143.353129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.353129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.371192 (E_RNA) where: Base-Base interactions energy: -78.980 where: short stacking energy: -49.013 Base-Backbone interact. energy: -0.208 local terms energy: -64.183920 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -9.683 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -229.684661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.684661 (E_RNA) where: Base-Base interactions energy: -157.865 where: short stacking energy: -69.886 Base-Backbone interact. energy: -0.021 local terms energy: -71.798514 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_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: 226 Temperature: 0.950000 Total energy: -228.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297172 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.008 local terms energy: -82.536382 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -21.359 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -221.195813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.204993 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.093 local terms energy: -77.328650 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -23.243 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -216.067360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.067360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.073332 (E_RNA) where: Base-Base interactions energy: -138.211 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.001 local terms energy: -77.861168 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -20.002 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -164.822755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.822755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.850936 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -57.834 Base-Backbone interact. energy: 0.376 local terms energy: -68.539387 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -13.745 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: 226 Temperature: 1.150000 Total energy: -154.237547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.237547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.251836 (E_RNA) where: Base-Base interactions energy: -93.470 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.030 local terms energy: -60.752463 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -14.655 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -191.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.779510 (E_RNA) where: Base-Base interactions energy: -121.750 where: short stacking energy: -50.306 Base-Backbone interact. energy: 0.098 local terms energy: -70.127195 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -9.959 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -142.422558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.422558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.422558 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.548 local terms energy: -66.717964 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.242 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -144.842695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.842695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.875946 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.152 local terms energy: -59.658741 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -4.507 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -160.406729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.406729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.139681 (E_RNA) where: Base-Base interactions energy: -100.250 where: short stacking energy: -49.095 Base-Backbone interact. energy: -0.175 local terms energy: -60.713994 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -226.817316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.817316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.850540 (E_RNA) where: Base-Base interactions energy: -146.513 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.008 local terms energy: -80.329585 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -20.714 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -225.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.783775 (E_RNA) where: Base-Base interactions energy: -147.497 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.003 local terms energy: -78.283617 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.572 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: 227 Temperature: 1.000000 Total energy: -226.758293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.758293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.930633 (E_RNA) where: Base-Base interactions energy: -143.039 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.051 local terms energy: -83.839902 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -22.377 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -222.166023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.166023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.166023 (E_RNA) where: Base-Base interactions energy: -151.700 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.168 local terms energy: -70.298492 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_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: 227 Temperature: 1.100000 Total energy: -159.472882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.472882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.472882 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -50.070 Base-Backbone interact. energy: 0.885 local terms energy: -66.696413 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: -0.000 (S_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: 227 Temperature: 1.150000 Total energy: -190.361939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.361939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.361939 (E_RNA) where: Base-Base interactions energy: -123.374 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.201 local terms energy: -66.787427 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -156.825598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.825598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834894 (E_RNA) where: Base-Base interactions energy: -92.794 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.259 local terms energy: -63.781833 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -7.964 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -131.545041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.545041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.545041 (E_RNA) where: Base-Base interactions energy: -80.499 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.382 local terms energy: -50.664637 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -5.203 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -129.710277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.710277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.774426 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.049 local terms energy: -61.451898 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -161.244515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.244515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.309169 (E_RNA) where: Base-Base interactions energy: -99.097 where: short stacking energy: -49.456 Base-Backbone interact. energy: -0.087 local terms energy: -62.125128 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -7.797 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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -236.149410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.149410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.182990 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.016 local terms energy: -80.900291 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.561 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -219.095313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206550 (E_RNA) where: Base-Base interactions energy: -146.256 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.156 local terms energy: -72.795030 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.550 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -214.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962716 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.028 local terms energy: -76.059515 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.794 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -217.183575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.335467 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.031 local terms energy: -72.766694 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -18.824 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -190.511376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324177 (E_RNA) where: Base-Base interactions energy: -125.555 where: short stacking energy: -63.795 Base-Backbone interact. energy: 1.333 local terms energy: -67.102188 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -146.649181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649181 (E_RNA) where: Base-Base interactions energy: -90.278 where: short stacking energy: -34.167 Base-Backbone interact. energy: -0.104 local terms energy: -56.267843 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -3.719 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -140.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.614621 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.408 local terms energy: -57.862446 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -5.122 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -156.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.010921 (E_RNA) where: Base-Base interactions energy: -87.202 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.132 local terms energy: -69.677012 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -12.609 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -165.342596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.342596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.342596 (E_RNA) where: Base-Base interactions energy: -103.650 where: short stacking energy: -45.707 Base-Backbone interact. energy: -0.466 local terms energy: -61.226757 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -134.577072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.577072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.577072 (E_RNA) where: Base-Base interactions energy: -78.619 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.092 local terms energy: -55.866159 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_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: 229 Temperature: 0.900000 Total energy: -222.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857158 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -73.469 Base-Backbone interact. energy: -0.063 local terms energy: -72.864517 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -18.309 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: 229 Temperature: 0.950000 Total energy: -231.773230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.773230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.839269 (E_RNA) where: Base-Base interactions energy: -150.816 where: short stacking energy: -78.404 Base-Backbone interact. energy: -0.007 local terms energy: -81.016119 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -23.552 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -219.711382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.711382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.711382 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.005 local terms energy: -72.230404 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -18.175 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -216.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701298 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.035 local terms energy: -75.339330 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -17.049 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -208.924052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157682 (E_RNA) where: Base-Base interactions energy: -133.782 where: short stacking energy: -70.594 Base-Backbone interact. energy: -0.306 local terms energy: -75.069548 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -21.429 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -139.318947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.318947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.318947 (E_RNA) where: Base-Base interactions energy: -81.328 where: short stacking energy: -51.989 Base-Backbone interact. energy: -0.285 local terms energy: -57.705911 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -146.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.745855 (E_RNA) where: Base-Base interactions energy: -92.242 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.399 local terms energy: -54.104278 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 0.307 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -153.669250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.669250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.791360 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -51.777 Base-Backbone interact. energy: 0.577 local terms energy: -61.798486 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -124.380990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.510186 (E_RNA) where: Base-Base interactions energy: -78.169 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.108 local terms energy: -46.233258 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -8.537 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -2.913 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -122.957951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.957951 (E_RNA) where: Base-Base interactions energy: -70.623 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.161 local terms energy: -52.173492 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 0.900000 Total energy: -232.171345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.171345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.354190 (E_RNA) where: Base-Base interactions energy: -149.111 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.026 local terms energy: -83.216257 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -20.524 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -231.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.866674 (E_RNA) where: Base-Base interactions energy: -147.632 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.034 local terms energy: -84.200562 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -23.918 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: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -209.524819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.524819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.524819 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -44.785 Base-Backbone interact. energy: -0.160 local terms energy: -61.545778 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -10.953 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -206.213515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.517696 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -66.106 Base-Backbone interact. energy: -1.338 local terms energy: -70.627139 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -18.265 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -189.042340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042340 (E_RNA) where: Base-Base interactions energy: -112.794 where: short stacking energy: -67.009 Base-Backbone interact. energy: -0.047 local terms energy: -76.200902 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.613 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -130.769463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.769463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.882017 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.096 local terms energy: -57.422971 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -9.423 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: 230 Temperature: 1.200000 Total energy: -159.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.431654 (E_RNA) where: Base-Base interactions energy: -90.327 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.152 local terms energy: -68.952830 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -11.141 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: 230 Temperature: 1.250000 Total energy: -135.226289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.226289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.226289 (E_RNA) where: Base-Base interactions energy: -82.267 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.452 local terms energy: -52.507950 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -5.495 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -124.962995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.999166 (E_RNA) where: Base-Base interactions energy: -71.697 where: short stacking energy: -41.049 Base-Backbone interact. energy: -0.465 local terms energy: -52.836566 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -2.885 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: 230 Temperature: 1.350000 Total energy: -120.999069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.999069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.150314 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.149 local terms energy: -53.711451 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 1.151 (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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -229.749298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897265 (E_RNA) where: Base-Base interactions energy: -156.860 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.373 local terms energy: -72.664391 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -15.336 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -218.115190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.115190 (E_RNA) where: Base-Base interactions energy: -134.873 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.415 local terms energy: -82.827073 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -21.342 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -221.390957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.390957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.402840 (E_RNA) where: Base-Base interactions energy: -146.171 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.010 local terms energy: -75.222133 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -20.296 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: 231 Temperature: 1.050000 Total energy: -206.240858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240858 (E_RNA) where: Base-Base interactions energy: -127.406 where: short stacking energy: -59.759 Base-Backbone interact. energy: -0.527 local terms energy: -78.307112 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -17.751 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -205.359983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359983 (E_RNA) where: Base-Base interactions energy: -135.448 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.009 local terms energy: -69.903021 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -183.988878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.040297 (E_RNA) where: Base-Base interactions energy: -116.054 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.051 local terms energy: -67.934584 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -12.814 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -163.382579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.388837 (E_RNA) where: Base-Base interactions energy: -96.777 where: short stacking energy: -53.519 Base-Backbone interact. energy: -1.345 local terms energy: -65.266292 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -13.970 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: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -135.877050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.877050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.877050 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.627 local terms energy: -51.789919 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -4.766 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -123.436214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.869103 (E_RNA) where: Base-Base interactions energy: -63.798 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.543 local terms energy: -59.527594 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -7.966 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -126.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.096336 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.573 local terms energy: -54.835894 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -7.268 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -230.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.003180 (E_RNA) where: Base-Base interactions energy: -155.278 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.064 local terms energy: -75.661362 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -18.621 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: 232 Temperature: 0.950000 Total energy: -235.376285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.391912 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.074 local terms energy: -86.516151 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -24.536 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: 232 Temperature: 1.000000 Total energy: -219.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438659 (E_RNA) where: Base-Base interactions energy: -141.108 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.415 local terms energy: -77.915516 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -19.129 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -220.262974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.262974 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.050 local terms energy: -69.404262 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -18.707 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -205.995073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.995073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800916 (E_RNA) where: Base-Base interactions energy: -135.607 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.000 local terms energy: -71.193871 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -143.971886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.971886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.982660 (E_RNA) where: Base-Base interactions energy: -75.821 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.156 local terms energy: -68.005786 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -10.371 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -140.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373736 (E_RNA) where: Base-Base interactions energy: -84.172 where: short stacking energy: -44.466 Base-Backbone interact. energy: -0.517 local terms energy: -55.685020 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -8.954 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -143.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.974834 (E_RNA) where: Base-Base interactions energy: -84.272 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.195 local terms energy: -59.508361 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -11.644 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -147.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.682943 (E_RNA) where: Base-Base interactions energy: -82.226 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.116 local terms energy: -65.340635 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -12.606 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: 232 Temperature: 1.350000 Total energy: -125.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222690 (E_RNA) where: Base-Base interactions energy: -76.325 where: short stacking energy: -40.917 Base-Backbone interact. energy: -0.412 local terms energy: -48.485847 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -5.236 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -231.158847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.158847 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.013 local terms energy: -80.853352 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -21.496 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -229.155378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.155378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.155378 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.027 local terms energy: -71.009350 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: -0.000 (S_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: -220.823696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.823696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.865446 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.003 local terms energy: -73.009958 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -23.759 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -219.187663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.187663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.187663 (E_RNA) where: Base-Base interactions energy: -135.981 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.505 local terms energy: -82.702355 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: -0.000 (S_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: 233 Temperature: 1.100000 Total energy: -203.712234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.712234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717496 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.148 local terms energy: -71.479383 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -18.984 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -158.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228623 (E_RNA) where: Base-Base interactions energy: -94.897 where: short stacking energy: -49.471 Base-Backbone interact. energy: -1.376 local terms energy: -61.954768 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -13.184 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -155.030360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.030360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.039447 (E_RNA) where: Base-Base interactions energy: -96.158 where: short stacking energy: -44.577 Base-Backbone interact. energy: -0.182 local terms energy: -58.700137 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -10.223 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -138.338787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.338787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.612970 (E_RNA) where: Base-Base interactions energy: -82.618 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.136 local terms energy: -55.858772 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -6.049 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -175.058094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.058094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.785556 (E_RNA) where: Base-Base interactions energy: -113.858 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.025 local terms energy: -62.902434 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -105.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.637916 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -27.926 Base-Backbone interact. energy: -0.080 local terms energy: -52.383629 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -3.084 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -236.868034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.868034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909737 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.015 local terms energy: -87.794390 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -25.711 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -231.165832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.165832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.165832 (E_RNA) where: Base-Base interactions energy: -153.119 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.062 local terms energy: -77.983932 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -23.066 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: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -216.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247367 (E_RNA) where: Base-Base interactions energy: -145.620 where: short stacking energy: -72.138 Base-Backbone interact. energy: 0.346 local terms energy: -70.973474 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -20.702 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -214.295725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.295725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.343523 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.014 local terms energy: -70.743680 where: bonds (distance) C4'-P energy: -9.976 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -18.321 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -162.943650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.943650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.969151 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.123 local terms energy: -68.285522 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -9.919 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -200.280048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.280048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.280048 (E_RNA) where: Base-Base interactions energy: -127.663 where: short stacking energy: -63.235 Base-Backbone interact. energy: -0.006 local terms energy: -72.611556 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -17.360 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -145.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638921 (E_RNA) where: Base-Base interactions energy: -88.622 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.003 local terms energy: -57.013964 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -9.209 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -170.206415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.206415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.206415 (E_RNA) where: Base-Base interactions energy: -110.891 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.003 local terms energy: -59.311821 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: -0.000 (S_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: 234 Temperature: 1.300000 Total energy: -170.403308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.403308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.403308 (E_RNA) where: Base-Base interactions energy: -107.076 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.131 local terms energy: -63.196353 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -4.850 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -135.975773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.032655 (E_RNA) where: Base-Base interactions energy: -84.695 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.097 local terms energy: -51.240813 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -12.466 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -236.618796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.618796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.618796 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.010 local terms energy: -86.530603 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -21.324 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -212.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.134911 (E_RNA) where: Base-Base interactions energy: -137.600 where: short stacking energy: -67.581 Base-Backbone interact. energy: -0.339 local terms energy: -74.196154 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.210 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -211.590154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.590154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.674928 (E_RNA) where: Base-Base interactions energy: -144.252 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.352 local terms energy: -67.071147 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -15.680 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -208.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.723756 (E_RNA) where: Base-Base interactions energy: -129.241 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.169 local terms energy: -79.313409 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -19.934 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -165.538295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.538295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.547489 (E_RNA) where: Base-Base interactions energy: -101.423 where: short stacking energy: -58.299 Base-Backbone interact. energy: 0.279 local terms energy: -64.403205 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -12.342 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: 235 Temperature: 1.150000 Total energy: -200.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663423 (E_RNA) where: Base-Base interactions energy: -135.261 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.199 local terms energy: -65.203620 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -11.175 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -159.654454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.654454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.654454 (E_RNA) where: Base-Base interactions energy: -102.157 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.011 local terms energy: -57.487200 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -12.177 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -143.383884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.383884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.403120 (E_RNA) where: Base-Base interactions energy: -80.279 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.716 local terms energy: -62.408628 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -7.825 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: 235 Temperature: 1.300000 Total energy: -129.393159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.393159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.478020 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.169 local terms energy: -53.544709 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -3.699 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -134.362168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.362168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.362168 (E_RNA) where: Base-Base interactions energy: -82.750 where: short stacking energy: -33.945 Base-Backbone interact. energy: 3.254 local terms energy: -54.866144 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 0.900000 Total energy: -230.004069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.103564 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.712 local terms energy: -76.930996 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -223.417005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.417005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.587968 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.125 local terms energy: -79.639841 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -18.856 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -219.171623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.171623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.238604 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.005 local terms energy: -73.045107 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -17.854 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -211.917597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.917597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.917597 (E_RNA) where: Base-Base interactions energy: -140.192 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.625 local terms energy: -71.100824 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.100000 Total energy: -207.136449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.136449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.287636 (E_RNA) where: Base-Base interactions energy: -129.138 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.017 local terms energy: -78.133337 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -18.177 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -151.825924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.825924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.839074 (E_RNA) where: Base-Base interactions energy: -96.018 where: short stacking energy: -47.716 Base-Backbone interact. energy: -0.486 local terms energy: -55.334398 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -6.139 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -165.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.954014 (E_RNA) where: Base-Base interactions energy: -104.130 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.094 local terms energy: -61.730363 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -13.061 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: 236 Temperature: 1.250000 Total energy: -150.955353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.955353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.048752 (E_RNA) where: Base-Base interactions energy: -96.321 where: short stacking energy: -47.497 Base-Backbone interact. energy: -1.553 local terms energy: -53.174461 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -11.032 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -127.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.733920 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.100 local terms energy: -46.519986 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -3.961 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -135.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.584840 (E_RNA) where: Base-Base interactions energy: -86.372 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.236 local terms energy: -48.976199 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -5.595 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -239.806643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.806643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806643 (E_RNA) where: Base-Base interactions energy: -156.592 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.046 local terms energy: -83.168748 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -22.464 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: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -221.830954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.830954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.830954 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.009 local terms energy: -76.074649 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -21.433 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -221.880043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.880043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891519 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -72.422 Base-Backbone interact. energy: -0.013 local terms energy: -73.212004 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -20.862 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: 237 Temperature: 1.050000 Total energy: -211.024196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.024196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.024196 (E_RNA) where: Base-Base interactions energy: -137.876 where: short stacking energy: -62.890 Base-Backbone interact. energy: -0.101 local terms energy: -73.047183 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -17.140 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -212.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.517801 (E_RNA) where: Base-Base interactions energy: -134.947 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.000 local terms energy: -77.570768 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -20.466 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -170.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.353268 (E_RNA) where: Base-Base interactions energy: -101.227 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.782 local terms energy: -68.344458 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -16.511 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -139.940096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.940096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.970135 (E_RNA) where: Base-Base interactions energy: -82.944 where: short stacking energy: -50.517 Base-Backbone interact. energy: -0.188 local terms energy: -56.838054 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.465 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -131.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.934704 (E_RNA) where: Base-Base interactions energy: -83.788 where: short stacking energy: -46.730 Base-Backbone interact. energy: 0.141 local terms energy: -48.288043 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -0.374 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -119.777759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.777759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.824475 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.769 local terms energy: -62.072783 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -6.936 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -130.687266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.687266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.687266 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.121 local terms energy: -49.297444 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -5.234 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -220.717533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.717533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.717533 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.022 local terms energy: -76.507589 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 0.950000 Total energy: -228.883011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.883011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.889619 (E_RNA) where: Base-Base interactions energy: -143.636 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.000 local terms energy: -85.253065 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.179 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: 238 Temperature: 1.000000 Total energy: -230.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731667 (E_RNA) where: Base-Base interactions energy: -144.518 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.011 local terms energy: -86.203601 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -198.481883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.481883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.481883 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.044 local terms energy: -72.933334 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -18.450 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -180.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.575412 (E_RNA) where: Base-Base interactions energy: -117.950 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.125 local terms energy: -62.500245 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -12.448 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -189.847064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.847064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.848938 (E_RNA) where: Base-Base interactions energy: -118.280 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.041 local terms energy: -71.527043 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -14.602 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -155.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.135466 (E_RNA) where: Base-Base interactions energy: -91.134 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.882 local terms energy: -63.118702 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -12.259 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -126.720828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.749035 (E_RNA) where: Base-Base interactions energy: -67.321 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.117 local terms energy: -59.310478 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -8.400 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -120.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.518267 (E_RNA) where: Base-Base interactions energy: -64.637 where: short stacking energy: -31.117 Base-Backbone interact. energy: 0.108 local terms energy: -55.989577 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -2.969 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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -139.269346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.372559 (E_RNA) where: Base-Base interactions energy: -78.385 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.207 local terms energy: -60.781043 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -6.770 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -231.116572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279253 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.289 local terms energy: -81.316125 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -24.678 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -216.588693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.747677 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.044 local terms energy: -76.048809 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -15.516 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: 239 Temperature: 1.000000 Total energy: -215.847372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.847372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.847372 (E_RNA) where: Base-Base interactions energy: -145.715 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.090 local terms energy: -70.042219 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -212.899374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.899374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914527 (E_RNA) where: Base-Base interactions energy: -132.894 where: short stacking energy: -61.028 Base-Backbone interact. energy: 0.349 local terms energy: -80.370109 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -17.886 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -193.203582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.203582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.743442 (E_RNA) where: Base-Base interactions energy: -120.521 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.063 local terms energy: -73.159799 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -181.578175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.578175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.592665 (E_RNA) where: Base-Base interactions energy: -119.237 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.182 local terms energy: -62.173459 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -13.770 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -196.625094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.625094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.625094 (E_RNA) where: Base-Base interactions energy: -135.152 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.404 local terms energy: -61.069312 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -15.006 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -129.535804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.535804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.627213 (E_RNA) where: Base-Base interactions energy: -73.512 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.433 local terms energy: -55.682368 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -6.358 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -133.395068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.395068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.416805 (E_RNA) where: Base-Base interactions energy: -78.740 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.273 local terms energy: -54.403007 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -7.483 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -140.964212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.964212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.964212 (E_RNA) where: Base-Base interactions energy: -82.367 where: short stacking energy: -39.750 Base-Backbone interact. energy: 3.579 local terms energy: -62.176528 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -6.587 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -233.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240442 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -76.904 Base-Backbone interact. energy: 0.641 local terms energy: -79.725127 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -17.928 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -224.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.871683 (E_RNA) where: Base-Base interactions energy: -144.730 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.001 local terms energy: -80.140322 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -21.055 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: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -213.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.739091 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.315 local terms energy: -76.826124 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.050000 Total energy: -216.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493625 (E_RNA) where: Base-Base interactions energy: -144.050 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.006 local terms energy: -72.437536 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -21.370 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -163.629118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.629118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629118 (E_RNA) where: Base-Base interactions energy: -96.996 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.045 local terms energy: -66.588146 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -15.590 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -174.572726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.572726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.572726 (E_RNA) where: Base-Base interactions energy: -115.099 where: short stacking energy: -45.401 Base-Backbone interact. energy: -0.059 local terms energy: -59.414702 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -166.114524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.114524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.223801 (E_RNA) where: Base-Base interactions energy: -102.750 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.022 local terms energy: -63.452467 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.028 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -145.601971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.601971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638796 (E_RNA) where: Base-Base interactions energy: -89.575 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.208 local terms energy: -55.856126 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -8.132 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -161.966189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.966189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.473939 (E_RNA) where: Base-Base interactions energy: -108.228 where: short stacking energy: -40.976 Base-Backbone interact. energy: -0.134 local terms energy: -54.111965 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -129.404071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.700106 (E_RNA) where: Base-Base interactions energy: -78.979 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.452 local terms energy: -50.269298 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -3.831 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -238.775562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.775562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.775562 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.008 local terms energy: -78.872564 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_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: 241 Temperature: 0.950000 Total energy: -226.130437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.130437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150946 (E_RNA) where: Base-Base interactions energy: -146.417 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.587 local terms energy: -79.146570 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.255 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -215.726623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.726623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.726623 (E_RNA) where: Base-Base interactions energy: -145.022 where: short stacking energy: -70.315 Base-Backbone interact. energy: 0.235 local terms energy: -70.940083 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -18.986 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -207.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.828814 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.012 local terms energy: -72.399557 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -18.028 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -154.426741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.426741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.455179 (E_RNA) where: Base-Base interactions energy: -94.254 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.096 local terms energy: -60.105264 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -8.642 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -159.294565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.294565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.552023 (E_RNA) where: Base-Base interactions energy: -100.501 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.056 local terms energy: -58.995464 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -13.737 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -152.898778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.898778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.970813 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -45.977 Base-Backbone interact. energy: -0.287 local terms energy: -50.604022 where: bonds (distance) C4'-P energy: -5.354 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -5.781 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -128.679193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.679193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.700147 (E_RNA) where: Base-Base interactions energy: -83.903 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.016 local terms energy: -44.781593 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -8.337 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -134.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.526260 (E_RNA) where: Base-Base interactions energy: -78.130 where: short stacking energy: -44.385 Base-Backbone interact. energy: 1.014 local terms energy: -57.410229 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_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: 241 Temperature: 1.350000 Total energy: -130.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.656617 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -50.241 Base-Backbone interact. energy: 0.126 local terms energy: -49.165976 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.948 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -236.418854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.418854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.425133 (E_RNA) where: Base-Base interactions energy: -159.827 where: short stacking energy: -71.087 Base-Backbone interact. energy: 0.329 local terms energy: -76.926886 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -22.280 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: 242 Temperature: 0.950000 Total energy: -219.887981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.887981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896443 (E_RNA) where: Base-Base interactions energy: -139.109 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.021 local terms energy: -80.766599 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -21.595 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -219.429960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.429960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.441541 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.002 local terms energy: -71.774910 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -19.393 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: 242 Temperature: 1.050000 Total energy: -209.299782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.299782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.309532 (E_RNA) where: Base-Base interactions energy: -132.598 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.003 local terms energy: -76.708672 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -18.836 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -174.251843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.251843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.265177 (E_RNA) where: Base-Base interactions energy: -109.911 where: short stacking energy: -52.857 Base-Backbone interact. energy: 1.870 local terms energy: -66.224509 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -12.442 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: 242 Temperature: 1.150000 Total energy: -154.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.412022 (E_RNA) where: Base-Base interactions energy: -98.648 where: short stacking energy: -46.472 Base-Backbone interact. energy: -0.790 local terms energy: -54.974737 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -8.004 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -124.595580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.683134 (E_RNA) where: Base-Base interactions energy: -70.330 where: short stacking energy: -33.162 Base-Backbone interact. energy: -0.084 local terms energy: -54.269369 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -8.541 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -150.501340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.501340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.617152 (E_RNA) where: Base-Base interactions energy: -92.081 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.032 local terms energy: -58.504506 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -7.835 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: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -136.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.654799 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.157 local terms energy: -54.845913 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -8.717 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -9.530 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -132.702321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.702321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.702321 (E_RNA) where: Base-Base interactions energy: -79.239 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.176 local terms energy: -53.287167 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -1.105 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_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: -232.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553902 (E_RNA) where: Base-Base interactions energy: -154.704 where: short stacking energy: -73.656 Base-Backbone interact. energy: 1.394 local terms energy: -79.244291 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.314 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -223.115667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115667 (E_RNA) where: Base-Base interactions energy: -148.340 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.004 local terms energy: -74.771064 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -20.015 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -212.487424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.487424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.011968 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.006 local terms energy: -78.845627 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -201.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.271141 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.003 local terms energy: -67.639056 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -18.050 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: 243 Temperature: 1.100000 Total energy: -171.175310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.175310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.260919 (E_RNA) where: Base-Base interactions energy: -110.011 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.336 local terms energy: -60.913462 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -8.300 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -162.269914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.269914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.338974 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.111 local terms energy: -61.926607 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -11.581 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: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -143.762326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.762326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.762326 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.075 local terms energy: -66.795684 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: -0.000 (S_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: 243 Temperature: 1.250000 Total energy: -144.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.323630 (E_RNA) where: Base-Base interactions energy: -83.515 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.017 local terms energy: -60.791233 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -4.780 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -129.041320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.044742 (E_RNA) where: Base-Base interactions energy: -76.108 where: short stacking energy: -41.896 Base-Backbone interact. energy: -1.271 local terms energy: -51.664939 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -2.415 tors. eta vs tors. theta energy: -9.117 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: 243 Temperature: 1.350000 Total energy: -127.298163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.298163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.391844 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.068 local terms energy: -58.864708 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -13.667 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -226.026475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.026475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144805 (E_RNA) where: Base-Base interactions energy: -146.784 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.001 local terms energy: -79.359613 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -21.668 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -240.491358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.491358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.685143 (E_RNA) where: Base-Base interactions energy: -159.363 where: short stacking energy: -72.741 Base-Backbone interact. energy: 0.376 local terms energy: -81.698964 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -20.450 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -214.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.878237 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.169 local terms energy: -74.883506 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -17.546 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -211.207691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.660138 (E_RNA) where: Base-Base interactions energy: -130.296 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.015 local terms energy: -81.349597 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -192.602212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.602212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.791603 (E_RNA) where: Base-Base interactions energy: -120.388 where: short stacking energy: -52.728 Base-Backbone interact. energy: -0.174 local terms energy: -72.229238 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -13.356 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -158.191949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.191949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.191949 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -54.117 Base-Backbone interact. energy: -0.219 local terms energy: -68.421419 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -130.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.761712 (E_RNA) where: Base-Base interactions energy: -73.703 where: short stacking energy: -40.098 Base-Backbone interact. energy: -0.300 local terms energy: -56.759201 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: -0.000 (S_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: 244 Temperature: 1.250000 Total energy: -129.408397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.408397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.421934 (E_RNA) where: Base-Base interactions energy: -76.382 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.218 local terms energy: -52.821639 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -4.484 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -138.507020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.507020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.507020 (E_RNA) where: Base-Base interactions energy: -77.617 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.246 local terms energy: -60.643896 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -8.214 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -139.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985167 (E_RNA) where: Base-Base interactions energy: -76.630 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.058 local terms energy: -63.297726 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -10.168 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -225.848638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.848638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.897919 (E_RNA) where: Base-Base interactions energy: -148.676 where: short stacking energy: -75.282 Base-Backbone interact. energy: -0.003 local terms energy: -77.218814 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.060 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -231.358315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358315 (E_RNA) where: Base-Base interactions energy: -154.788 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.052 local terms energy: -76.518611 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -21.581 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -230.367976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.577753 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -73.427 Base-Backbone interact. energy: -0.057 local terms energy: -82.375355 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -24.671 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -197.361348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.400317 (E_RNA) where: Base-Base interactions energy: -132.580 where: short stacking energy: -56.907 Base-Backbone interact. energy: -0.130 local terms energy: -64.690735 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -16.093 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: 245 Temperature: 1.100000 Total energy: -186.308886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.308886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.308886 (E_RNA) where: Base-Base interactions energy: -110.505 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.006 local terms energy: -75.797971 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -12.557 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -159.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.839565 (E_RNA) where: Base-Base interactions energy: -95.996 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.386 local terms energy: -63.458247 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -11.745 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -152.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.388538 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.812 local terms energy: -63.869284 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.076 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -130.522734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.522734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.534411 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.128 local terms energy: -53.350574 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -2.549 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -135.960508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.960508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.961017 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.045 local terms energy: -58.844269 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -9.986 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: 245 Temperature: 1.350000 Total energy: -129.776680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.776680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.776680 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -42.222 Base-Backbone interact. energy: 2.387 local terms energy: -48.820166 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 0.900000 Total energy: -231.623435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.693606 (E_RNA) where: Base-Base interactions energy: -152.025 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.127 local terms energy: -79.541860 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -18.455 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -221.230582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.230582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.230582 (E_RNA) where: Base-Base interactions energy: -148.992 where: short stacking energy: -70.248 Base-Backbone interact. energy: 0.621 local terms energy: -72.859600 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -216.562833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.562833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.574178 (E_RNA) where: Base-Base interactions energy: -140.204 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.001 local terms energy: -76.369769 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -20.329 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -224.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.183516 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.046 local terms energy: -81.516023 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.100000 Total energy: -215.821762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885510 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.003 local terms energy: -76.858739 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -18.927 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -162.120444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120711 (E_RNA) where: Base-Base interactions energy: -103.027 where: short stacking energy: -55.352 Base-Backbone interact. energy: 0.004 local terms energy: -59.097357 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -11.555 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -147.262247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.262247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262247 (E_RNA) where: Base-Base interactions energy: -80.611 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.063 local terms energy: -66.588433 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -11.739 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -125.887052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.887052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.826749 (E_RNA) where: Base-Base interactions energy: -66.188 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.115 local terms energy: -60.523751 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -147.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.001117 (E_RNA) where: Base-Base interactions energy: -84.236 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.013 local terms energy: -63.751825 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -14.692 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: 246 Temperature: 1.350000 Total energy: -137.269695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.269695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.269695 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -32.917 Base-Backbone interact. energy: 0.895 local terms energy: -55.652318 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 0.900000 Total energy: -236.382091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.406465 (E_RNA) where: Base-Base interactions energy: -152.447 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.504 local terms energy: -83.455637 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -18.849 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -218.722616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722616 (E_RNA) where: Base-Base interactions energy: -144.981 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.820 local terms energy: -72.922016 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.626 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: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -218.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370688 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.002 local terms energy: -74.518197 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.746 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -215.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.047498 (E_RNA) where: Base-Base interactions energy: -139.917 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.428 local terms energy: -74.702175 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -13.473 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -200.148925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.148925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.757009 (E_RNA) where: Base-Base interactions energy: -128.311 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.554 local terms energy: -71.892307 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -160.004054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.004054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.004054 (E_RNA) where: Base-Base interactions energy: -98.322 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.130 local terms energy: -61.551839 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -12.560 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -156.960874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.960874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.960874 (E_RNA) where: Base-Base interactions energy: -93.217 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.608 local terms energy: -63.136026 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: -0.000 (S_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: 247 Temperature: 1.250000 Total energy: -140.440203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.531703 (E_RNA) where: Base-Base interactions energy: -88.408 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.627 local terms energy: -51.496613 where: bonds (distance) C4'-P energy: -7.519 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -4.563 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: 247 Temperature: 1.300000 Total energy: -150.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.612372 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -47.449 Base-Backbone interact. energy: 0.248 local terms energy: -65.705746 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -15.127 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -143.663077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.663077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.696804 (E_RNA) where: Base-Base interactions energy: -88.950 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.217 local terms energy: -54.529805 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -10.224 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -235.688776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.819544 (E_RNA) where: Base-Base interactions energy: -160.093 where: short stacking energy: -75.474 Base-Backbone interact. energy: 0.263 local terms energy: -75.989366 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -221.159420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.429493 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.009 local terms energy: -80.213830 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -18.901 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -214.487094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.487094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.515891 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.036 local terms energy: -70.848184 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -18.863 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: 248 Temperature: 1.050000 Total energy: -224.392099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.456272 (E_RNA) where: Base-Base interactions energy: -146.215 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.029 local terms energy: -78.212264 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -21.186 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: 248 Temperature: 1.100000 Total energy: -189.425548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.425548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.038238 (E_RNA) where: Base-Base interactions energy: -125.515 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.141 local terms energy: -64.382316 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -156.622646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.622646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.622646 (E_RNA) where: Base-Base interactions energy: -91.976 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.842 local terms energy: -63.804523 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: -0.000 (S_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: -161.133091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.133091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.133091 (E_RNA) where: Base-Base interactions energy: -94.577 where: short stacking energy: -53.314 Base-Backbone interact. energy: -0.187 local terms energy: -66.368966 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: -0.000 (S_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: -122.761660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.761660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.781972 (E_RNA) where: Base-Base interactions energy: -70.442 where: short stacking energy: -40.368 Base-Backbone interact. energy: -0.590 local terms energy: -51.750321 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -4.549 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: 248 Temperature: 1.300000 Total energy: -118.814051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.823913 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.118 local terms energy: -50.151224 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -5.063 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.086955 (E_RNA) where: Base-Base interactions energy: -75.411 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.158 local terms energy: -52.518500 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -8.544 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -224.131175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.131175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.148379 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.059 local terms energy: -78.714253 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.418 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: 249 Temperature: 0.950000 Total energy: -222.613694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.613694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.613694 (E_RNA) where: Base-Base interactions energy: -139.504 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.021 local terms energy: -83.088671 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -16.268 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -221.009353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.010234 (E_RNA) where: Base-Base interactions energy: -139.592 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.001 local terms energy: -81.417673 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -19.869 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -220.380114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.380114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.423807 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.020 local terms energy: -83.022922 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -22.261 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: 249 Temperature: 1.100000 Total energy: -194.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.790267 (E_RNA) where: Base-Base interactions energy: -121.007 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.108 local terms energy: -73.674900 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -16.464 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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -152.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.453096 (E_RNA) where: Base-Base interactions energy: -90.116 where: short stacking energy: -42.064 Base-Backbone interact. energy: -0.082 local terms energy: -62.255006 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -7.529 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -150.794514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.862882 (E_RNA) where: Base-Base interactions energy: -93.166 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.181 local terms energy: -57.515824 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -9.696 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -162.064158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.152848 (E_RNA) where: Base-Base interactions energy: -108.830 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.033 local terms energy: -53.289317 where: bonds (distance) C4'-P energy: -7.445 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -13.251 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -152.094999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.094999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.108890 (E_RNA) where: Base-Base interactions energy: -83.193 where: short stacking energy: -46.860 Base-Backbone interact. energy: -1.615 local terms energy: -67.300511 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -11.260 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -114.430664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.491722 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.132 local terms energy: -42.756804 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: -3.764 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -224.689574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.855128 (E_RNA) where: Base-Base interactions energy: -153.309 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.049 local terms energy: -71.497429 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -16.027 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -227.827842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.827842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.840879 (E_RNA) where: Base-Base interactions energy: -151.617 where: short stacking energy: -69.658 Base-Backbone interact. energy: 1.350 local terms energy: -77.573809 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -18.842 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -205.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.730509 (E_RNA) where: Base-Base interactions energy: -130.251 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.104 local terms energy: -75.375244 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.612 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -222.243198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.243198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.253535 (E_RNA) where: Base-Base interactions energy: -146.536 where: short stacking energy: -67.181 Base-Backbone interact. energy: -0.002 local terms energy: -75.715666 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -19.778 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -194.744215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.697294 (E_RNA) where: Base-Base interactions energy: -120.918 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.001 local terms energy: -74.778166 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -141.820831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.820831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.820831 (E_RNA) where: Base-Base interactions energy: -92.304 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.251 local terms energy: -49.266480 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.409 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -138.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231365 (E_RNA) where: Base-Base interactions energy: -80.132 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.317 local terms energy: -58.782593 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -8.176 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -145.903962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.903962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.904503 (E_RNA) where: Base-Base interactions energy: -86.855 where: short stacking energy: -54.592 Base-Backbone interact. energy: 0.423 local terms energy: -59.472222 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -14.904 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -126.700563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.714544 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.134 local terms energy: -57.210998 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -6.160 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -132.392336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.392336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.578037 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -46.276 Base-Backbone interact. energy: 0.159 local terms energy: -59.337651 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -6.585 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: 251 Temperature: 0.900000 Total energy: -233.667518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.667518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.667518 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.159 local terms energy: -75.019156 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: -0.000 (S_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: 251 Temperature: 0.950000 Total energy: -222.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473658 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.068 local terms energy: -72.329018 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -16.809 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -217.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.411601 (E_RNA) where: Base-Base interactions energy: -144.433 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.017 local terms energy: -73.961125 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -215.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.570016 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -62.433 Base-Backbone interact. energy: -0.007 local terms energy: -73.948613 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -17.370 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -168.923175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.923175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.161680 (E_RNA) where: Base-Base interactions energy: -97.271 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.031 local terms energy: -71.859964 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -16.716 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -140.667330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.667330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.787579 (E_RNA) where: Base-Base interactions energy: -85.812 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.083 local terms energy: -54.892558 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -8.981 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -150.932819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.932819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.938886 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -46.634 Base-Backbone interact. energy: 1.224 local terms energy: -63.703816 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -8.294 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: 251 Temperature: 1.250000 Total energy: -119.596869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.596869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.596869 (E_RNA) where: Base-Base interactions energy: -75.406 where: short stacking energy: -44.008 Base-Backbone interact. energy: -1.007 local terms energy: -43.184700 where: bonds (distance) C4'-P energy: -4.060 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -7.362 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -139.393435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.393435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.460645 (E_RNA) where: Base-Base interactions energy: -80.004 where: short stacking energy: -41.832 Base-Backbone interact. energy: 0.843 local terms energy: -60.299332 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -6.109 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -129.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.923503 (E_RNA) where: Base-Base interactions energy: -74.032 where: short stacking energy: -33.939 Base-Backbone interact. energy: -0.311 local terms energy: -55.580377 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -3.527 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -235.577988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.715448 (E_RNA) where: Base-Base interactions energy: -154.249 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.334 local terms energy: -81.133029 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -19.305 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -226.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043992 (E_RNA) where: Base-Base interactions energy: -149.177 where: short stacking energy: -73.009 Base-Backbone interact. energy: -0.507 local terms energy: -76.360434 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -19.316 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -218.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.389103 (E_RNA) where: Base-Base interactions energy: -148.776 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.032 local terms energy: -69.580967 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -19.817 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -218.593749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.593749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623398 (E_RNA) where: Base-Base interactions energy: -148.800 where: short stacking energy: -65.045 Base-Backbone interact. energy: -1.329 local terms energy: -68.494136 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.320 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -189.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.896329 (E_RNA) where: Base-Base interactions energy: -123.965 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.107 local terms energy: -65.823926 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -11.348 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -155.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.653797 (E_RNA) where: Base-Base interactions energy: -90.364 where: short stacking energy: -40.493 Base-Backbone interact. energy: 2.155 local terms energy: -67.444907 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -10.663 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -140.009742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.009742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.035196 (E_RNA) where: Base-Base interactions energy: -80.062 where: short stacking energy: -36.699 Base-Backbone interact. energy: -1.346 local terms energy: -58.627586 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -5.270 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -135.525527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.525527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.533088 (E_RNA) where: Base-Base interactions energy: -82.696 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.043 local terms energy: -52.794882 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -8.070 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -150.217920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.217920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.221660 (E_RNA) where: Base-Base interactions energy: -86.191 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.103 local terms energy: -63.927355 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -12.230 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: 252 Temperature: 1.350000 Total energy: -130.809194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.809194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.830483 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.239 local terms energy: -50.975764 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -4.946 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -232.207078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.207078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.241504 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.129 local terms energy: -75.064783 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -16.613 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: 253 Temperature: 0.950000 Total energy: -229.125986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.125986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.125986 (E_RNA) where: Base-Base interactions energy: -147.584 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.003 local terms energy: -81.538596 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: -0.000 (S_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: -211.206913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.206913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.208453 (E_RNA) where: Base-Base interactions energy: -134.836 where: short stacking energy: -74.100 Base-Backbone interact. energy: 0.622 local terms energy: -76.994192 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -19.352 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: 253 Temperature: 1.050000 Total energy: -221.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327990 (E_RNA) where: Base-Base interactions energy: -144.921 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.003 local terms energy: -76.403467 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -18.545 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: 253 Temperature: 1.100000 Total energy: -191.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.841393 (E_RNA) where: Base-Base interactions energy: -122.241 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.171 local terms energy: -69.429271 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.642 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -139.182462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.182462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.217881 (E_RNA) where: Base-Base interactions energy: -83.716 where: short stacking energy: -43.993 Base-Backbone interact. energy: 0.584 local terms energy: -56.086700 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -6.799 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: 253 Temperature: 1.200000 Total energy: -155.607378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.607378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.609288 (E_RNA) where: Base-Base interactions energy: -94.573 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.041 local terms energy: -60.995174 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -8.784 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -145.279905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.279905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295967 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -39.171 Base-Backbone interact. energy: -0.062 local terms energy: -62.718909 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -9.830 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -126.742480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.742480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.861347 (E_RNA) where: Base-Base interactions energy: -72.267 where: short stacking energy: -29.230 Base-Backbone interact. energy: -0.750 local terms energy: -53.844302 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -5.889 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -140.846125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.846125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.846125 (E_RNA) where: Base-Base interactions energy: -87.544 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.130 local terms energy: -53.172263 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -7.911 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -226.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.692928 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -76.135 Base-Backbone interact. energy: -0.020 local terms energy: -79.725349 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -216.379315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.379315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.379315 (E_RNA) where: Base-Base interactions energy: -146.993 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.714 local terms energy: -68.672107 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -230.054784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055115 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.126 local terms energy: -84.115090 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -214.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.139104 (E_RNA) where: Base-Base interactions energy: -131.928 where: short stacking energy: -64.072 Base-Backbone interact. energy: -0.337 local terms energy: -81.873670 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -211.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.657343 (E_RNA) where: Base-Base interactions energy: -145.729 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.361 local terms energy: -65.566883 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 1.150000 Total energy: -154.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.383411 (E_RNA) where: Base-Base interactions energy: -86.411 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.123 local terms energy: -67.850178 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -14.875 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: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -158.227307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.227307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.279769 (E_RNA) where: Base-Base interactions energy: -97.540 where: short stacking energy: -47.528 Base-Backbone interact. energy: 0.411 local terms energy: -61.150328 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -11.429 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -137.555467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.555467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.555655 (E_RNA) where: Base-Base interactions energy: -86.734 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.087 local terms energy: -50.734385 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -4.925 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -149.500231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.500231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.500231 (E_RNA) where: Base-Base interactions energy: -94.905 where: short stacking energy: -48.185 Base-Backbone interact. energy: 0.077 local terms energy: -54.672016 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -10.842 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -111.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.268253 (E_RNA) where: Base-Base interactions energy: -68.409 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.460 local terms energy: -42.398880 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: 4.122 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -233.974935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.974935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.974935 (E_RNA) where: Base-Base interactions energy: -152.676 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.003 local terms energy: -81.295752 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: -0.000 (S_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: 255 Temperature: 0.950000 Total energy: -244.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.887970 (E_RNA) where: Base-Base interactions energy: -163.992 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.041 local terms energy: -80.854847 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -20.671 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -216.685567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.685567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.835535 (E_RNA) where: Base-Base interactions energy: -135.105 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.133 local terms energy: -81.596980 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -16.756 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: 255 Temperature: 1.050000 Total energy: -225.665077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.801373 (E_RNA) where: Base-Base interactions energy: -145.834 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.027 local terms energy: -79.940886 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -22.265 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -206.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.310093 (E_RNA) where: Base-Base interactions energy: -139.706 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.020 local terms energy: -66.583420 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.584 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: 255 Temperature: 1.150000 Total energy: -188.279879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.304423 (E_RNA) where: Base-Base interactions energy: -118.712 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.001 local terms energy: -69.591843 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -20.690 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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -141.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.038260 (E_RNA) where: Base-Base interactions energy: -79.718 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.289 local terms energy: -61.031292 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -9.231 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -154.564853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.564853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.564853 (E_RNA) where: Base-Base interactions energy: -98.664 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.513 local terms energy: -55.387439 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -14.029 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -139.084687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.084687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.084687 (E_RNA) where: Base-Base interactions energy: -79.904 where: short stacking energy: -42.103 Base-Backbone interact. energy: -0.028 local terms energy: -59.153027 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: -0.000 (S_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: 255 Temperature: 1.350000 Total energy: -124.519824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.519824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.519824 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -36.627 Base-Backbone interact. energy: 1.774 local terms energy: -50.605947 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -232.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.935131 (E_RNA) where: Base-Base interactions energy: -145.127 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.079 local terms energy: -87.728923 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: -0.000 (S_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: 256 Temperature: 0.950000 Total energy: -227.349273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.349273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.363850 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.003 local terms energy: -71.188870 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.590 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: 256 Temperature: 1.000000 Total energy: -225.374466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.374466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.434305 (E_RNA) where: Base-Base interactions energy: -150.923 where: short stacking energy: -60.499 Base-Backbone interact. energy: 0.204 local terms energy: -74.715395 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -14.704 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -233.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.021292 (E_RNA) where: Base-Base interactions energy: -155.245 where: short stacking energy: -70.290 Base-Backbone interact. energy: -0.006 local terms energy: -77.770225 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -204.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.349363 (E_RNA) where: Base-Base interactions energy: -135.054 where: short stacking energy: -61.235 Base-Backbone interact. energy: -0.506 local terms energy: -68.788925 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.150000 Total energy: -189.903362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.903362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.903362 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.929 local terms energy: -58.356244 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.200000 Total energy: -157.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.449768 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -49.589 Base-Backbone interact. energy: 0.264 local terms energy: -64.007828 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -8.348 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -128.903731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.903731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.904001 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -45.853 Base-Backbone interact. energy: 1.604 local terms energy: -61.258335 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.300000 Total energy: -136.082447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.082447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.175807 (E_RNA) where: Base-Base interactions energy: -73.350 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.607 local terms energy: -62.219117 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -8.165 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: 256 Temperature: 1.350000 Total energy: -124.889551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.889551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.889551 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -50.335 Base-Backbone interact. energy: -0.085 local terms energy: -48.208345 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: -0.000 (S_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: 257 Temperature: 0.900000 Total energy: -237.843307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.843307 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.003 local terms energy: -81.933951 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -22.377 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -216.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.154232 (E_RNA) where: Base-Base interactions energy: -139.733 where: short stacking energy: -71.113 Base-Backbone interact. energy: -0.141 local terms energy: -77.280260 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -20.221 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: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -230.552595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.552595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671338 (E_RNA) where: Base-Base interactions energy: -148.837 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.011 local terms energy: -81.823337 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -20.249 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: 257 Temperature: 1.050000 Total energy: -210.676241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.707365 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.567 local terms energy: -70.753106 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -15.563 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -204.334634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.334634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.334634 (E_RNA) where: Base-Base interactions energy: -132.304 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.096 local terms energy: -71.934794 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -17.707 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -203.108837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.108837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.108837 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.017 local terms energy: -66.333012 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.200000 Total energy: -164.099425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.239360 (E_RNA) where: Base-Base interactions energy: -97.127 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.028 local terms energy: -67.084151 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -15.923 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -137.825236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.825236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.852008 (E_RNA) where: Base-Base interactions energy: -82.771 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.178 local terms energy: -54.902795 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -4.149 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -121.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332440 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -31.634 Base-Backbone interact. energy: 2.568 local terms energy: -54.071709 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 1.350 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -122.422917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.422917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.422917 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.544 local terms energy: -52.148596 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: -0.000 (S_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: 258 Temperature: 0.900000 Total energy: -229.325994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.325994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.368056 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.110 local terms energy: -79.576415 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -19.004 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -229.518258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.518258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552922 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -70.653 Base-Backbone interact. energy: 0.213 local terms energy: -81.948291 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -19.730 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -214.418258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.418258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.418258 (E_RNA) where: Base-Base interactions energy: -141.797 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.189 local terms energy: -72.432034 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -210.821047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.821047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.821047 (E_RNA) where: Base-Base interactions energy: -138.222 where: short stacking energy: -66.866 Base-Backbone interact. energy: 0.221 local terms energy: -72.820388 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -210.556158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.556158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.614221 (E_RNA) where: Base-Base interactions energy: -140.744 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.013 local terms energy: -69.857940 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -16.107 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: 258 Temperature: 1.150000 Total energy: -191.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.917733 (E_RNA) where: Base-Base interactions energy: -127.066 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.034 local terms energy: -64.817647 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_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: 258 Temperature: 1.200000 Total energy: -141.834497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.834497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.904540 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.129 local terms energy: -65.037944 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -9.294 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -141.221296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.221296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.240737 (E_RNA) where: Base-Base interactions energy: -86.708 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.951 local terms energy: -53.581922 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -7.317 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -141.087591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.087591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.141327 (E_RNA) where: Base-Base interactions energy: -82.827 where: short stacking energy: -41.736 Base-Backbone interact. energy: -0.589 local terms energy: -57.726068 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -6.362 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -10.316 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -127.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.981975 (E_RNA) where: Base-Base interactions energy: -75.578 where: short stacking energy: -32.421 Base-Backbone interact. energy: -1.035 local terms energy: -51.368878 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -3.402 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -244.051229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.051229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058604 (E_RNA) where: Base-Base interactions energy: -156.692 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.003 local terms energy: -87.363244 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -23.297 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -226.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.566662 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.340 local terms energy: -75.543468 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -213.000502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000502 (E_RNA) where: Base-Base interactions energy: -132.468 where: short stacking energy: -62.019 Base-Backbone interact. energy: 0.118 local terms energy: -80.650710 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -15.107 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: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -215.019424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.029861 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -62.630 Base-Backbone interact. energy: 0.965 local terms energy: -77.559429 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.403 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -204.284485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.284485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.284485 (E_RNA) where: Base-Base interactions energy: -126.653 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.055 local terms energy: -77.576948 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.382 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -151.080272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.080272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.089855 (E_RNA) where: Base-Base interactions energy: -97.961 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.030 local terms energy: -53.098792 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -8.384 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -8.183 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -201.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.936074 (E_RNA) where: Base-Base interactions energy: -125.795 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.343 local terms energy: -75.797216 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -14.989 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -123.072424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124853 (E_RNA) where: Base-Base interactions energy: -75.843 where: short stacking energy: -37.876 Base-Backbone interact. energy: 0.101 local terms energy: -47.382727 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -2.189 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -136.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129654 (E_RNA) where: Base-Base interactions energy: -78.040 where: short stacking energy: -34.011 Base-Backbone interact. energy: -0.280 local terms energy: -57.809270 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -3.034 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -134.383058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.412694 (E_RNA) where: Base-Base interactions energy: -81.811 where: short stacking energy: -31.636 Base-Backbone interact. energy: -0.576 local terms energy: -52.026045 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -1.718 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -231.253053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.253053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.261958 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.231 local terms energy: -81.901748 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -20.376 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: 260 Temperature: 0.950000 Total energy: -230.885117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.912440 (E_RNA) where: Base-Base interactions energy: -151.701 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.046 local terms energy: -79.165657 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -16.299 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -222.981382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.981382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.981382 (E_RNA) where: Base-Base interactions energy: -141.123 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.012 local terms energy: -81.845911 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -23.644 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -218.650280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761067 (E_RNA) where: Base-Base interactions energy: -141.484 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.031 local terms energy: -77.245933 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -19.284 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -205.008077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.165042 (E_RNA) where: Base-Base interactions energy: -134.583 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.028 local terms energy: -70.553915 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -16.655 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -158.990814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.990814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.990814 (E_RNA) where: Base-Base interactions energy: -103.004 where: short stacking energy: -45.541 Base-Backbone interact. energy: 0.858 local terms energy: -56.845570 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -7.726 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -134.365465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.365465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.399578 (E_RNA) where: Base-Base interactions energy: -77.330 where: short stacking energy: -43.982 Base-Backbone interact. energy: 1.422 local terms energy: -58.490983 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -7.543 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: 260 Temperature: 1.250000 Total energy: -161.418021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.418021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.520890 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -48.517 Base-Backbone interact. energy: -0.167 local terms energy: -63.888999 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -14.090 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -135.885509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.885509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.885509 (E_RNA) where: Base-Base interactions energy: -80.087 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.191 local terms energy: -55.607970 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -124.230137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.230137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.265714 (E_RNA) where: Base-Base interactions energy: -75.262 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.627 local terms energy: -48.376135 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -8.559 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: 261 Temperature: 0.900000 Total energy: -227.646807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.646807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.646807 (E_RNA) where: Base-Base interactions energy: -156.363 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.378 local terms energy: -70.905235 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -17.740 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -222.968168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.968168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.129099 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.010 local terms energy: -78.028296 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.377 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -220.387743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.387743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.387743 (E_RNA) where: Base-Base interactions energy: -148.034 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.001 local terms energy: -72.353195 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: -0.000 (S_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: 261 Temperature: 1.050000 Total energy: -216.266428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.266428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.283755 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.205 local terms energy: -76.745988 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -18.455 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: 261 Temperature: 1.100000 Total energy: -218.424595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.424595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.482878 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.047 local terms energy: -79.356139 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -20.573 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -155.893027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.893027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.934027 (E_RNA) where: Base-Base interactions energy: -101.342 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.132 local terms energy: -54.460557 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -13.835 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -160.885916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.885916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910537 (E_RNA) where: Base-Base interactions energy: -101.396 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.369 local terms energy: -59.145201 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -10.069 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -142.978762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.978762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.046703 (E_RNA) where: Base-Base interactions energy: -72.007 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.073 local terms energy: -70.967377 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -11.231 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -158.133382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.248574 (E_RNA) where: Base-Base interactions energy: -91.753 where: short stacking energy: -52.457 Base-Backbone interact. energy: 0.912 local terms energy: -67.407733 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -11.717 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.296812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.296812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.328452 (E_RNA) where: Base-Base interactions energy: -73.856 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.281 local terms energy: -46.191472 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -1.533 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: 262 Temperature: 0.900000 Total energy: -237.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.904904 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.003 local terms energy: -76.433182 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -225.978188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.978188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005171 (E_RNA) where: Base-Base interactions energy: -150.281 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.038 local terms energy: -75.685323 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -19.598 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -217.871929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.871929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956875 (E_RNA) where: Base-Base interactions energy: -141.154 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.571 local terms energy: -76.232736 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -18.453 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -211.423627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423627 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -61.712 Base-Backbone interact. energy: -0.013 local terms energy: -74.510222 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: -0.000 (S_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: 262 Temperature: 1.100000 Total energy: -209.031992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.031992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.031992 (E_RNA) where: Base-Base interactions energy: -142.259 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.276 local terms energy: -66.496313 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -17.057 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -149.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.290098 (E_RNA) where: Base-Base interactions energy: -88.639 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.489 local terms energy: -60.162102 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -11.772 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -154.791824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.791824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.791824 (E_RNA) where: Base-Base interactions energy: -91.483 where: short stacking energy: -45.054 Base-Backbone interact. energy: 0.758 local terms energy: -64.066342 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -8.979 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -147.249508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.249508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.274570 (E_RNA) where: Base-Base interactions energy: -81.934 where: short stacking energy: -39.906 Base-Backbone interact. energy: -0.285 local terms energy: -65.054871 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -10.945 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -150.614692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.614692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.614692 (E_RNA) where: Base-Base interactions energy: -87.322 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.588 local terms energy: -62.705487 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -8.302 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -117.271226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.271226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.341354 (E_RNA) where: Base-Base interactions energy: -75.889 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.336 local terms energy: -41.116273 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -7.848 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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -231.450406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.462822 (E_RNA) where: Base-Base interactions energy: -158.059 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.004 local terms energy: -73.400011 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -21.674 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: 263 Temperature: 0.950000 Total energy: -233.756506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756506 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -75.758 Base-Backbone interact. energy: 0.434 local terms energy: -76.548931 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -22.177 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -219.036152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.036152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.036152 (E_RNA) where: Base-Base interactions energy: -137.240 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.062 local terms energy: -81.734881 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -20.627 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -191.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.593775 (E_RNA) where: Base-Base interactions energy: -129.981 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.168 local terms energy: -61.444538 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -12.201 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -222.874208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.874208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.962400 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.025 local terms energy: -80.104697 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -21.592 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -169.410965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.410965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.410965 (E_RNA) where: Base-Base interactions energy: -104.338 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.236 local terms energy: -64.836697 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_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: 263 Temperature: 1.200000 Total energy: -137.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.529021 (E_RNA) where: Base-Base interactions energy: -82.177 where: short stacking energy: -44.625 Base-Backbone interact. energy: -1.311 local terms energy: -54.041406 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -7.186 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: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -147.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.702036 (E_RNA) where: Base-Base interactions energy: -94.180 where: short stacking energy: -45.280 Base-Backbone interact. energy: -0.214 local terms energy: -53.308237 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -1.773 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_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: -146.452893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.711724 (E_RNA) where: Base-Base interactions energy: -93.206 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.122 local terms energy: -53.384248 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -7.555 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -121.798468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.798468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.802781 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.483 local terms energy: -49.153934 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -3.366 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -218.707425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.707425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.707425 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.418 local terms energy: -77.072486 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.125 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: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -225.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.311845 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.132 local terms energy: -77.951578 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -20.125 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -227.719284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.719284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.719284 (E_RNA) where: Base-Base interactions energy: -156.611 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.016 local terms energy: -71.092005 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -22.144 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -199.801873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.801873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.801873 (E_RNA) where: Base-Base interactions energy: -132.809 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.020 local terms energy: -66.972436 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -14.956 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -206.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.868069 (E_RNA) where: Base-Base interactions energy: -141.257 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.068 local terms energy: -65.542648 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -165.699149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.841497 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.037 local terms energy: -57.215293 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -7.186 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -150.722937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.722937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.722937 (E_RNA) where: Base-Base interactions energy: -89.043 where: short stacking energy: -44.167 Base-Backbone interact. energy: -0.125 local terms energy: -61.554292 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_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: 264 Temperature: 1.250000 Total energy: -148.088431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.088431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.088431 (E_RNA) where: Base-Base interactions energy: -96.316 where: short stacking energy: -37.667 Base-Backbone interact. energy: -0.294 local terms energy: -51.479120 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -6.183 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -133.292115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.292115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.292115 (E_RNA) where: Base-Base interactions energy: -81.024 where: short stacking energy: -57.675 Base-Backbone interact. energy: 0.345 local terms energy: -52.612975 where: bonds (distance) C4'-P energy: -5.064 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -11.748 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -138.191204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.191204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.191204 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -42.099 Base-Backbone interact. energy: -1.192 local terms energy: -53.519184 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 0.900000 Total energy: -221.936549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.936549 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.000 local terms energy: -81.142705 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -227.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.502303 (E_RNA) where: Base-Base interactions energy: -147.033 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.001 local terms energy: -80.468509 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -22.714 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -228.770731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.770731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.781324 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.033 local terms energy: -84.148033 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -21.292 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: 265 Temperature: 1.050000 Total energy: -211.367031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.367031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.367031 (E_RNA) where: Base-Base interactions energy: -141.570 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.254 local terms energy: -69.542915 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -7.714 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -174.597729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.740538 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.026 local terms energy: -62.560578 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -12.160 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -189.544027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.544027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.611414 (E_RNA) where: Base-Base interactions energy: -130.759 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.072 local terms energy: -58.780513 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -12.927 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: 265 Temperature: 1.200000 Total energy: -167.353717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.353717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.353717 (E_RNA) where: Base-Base interactions energy: -102.948 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.107 local terms energy: -64.298907 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -132.489142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.489142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.489142 (E_RNA) where: Base-Base interactions energy: -84.575 where: short stacking energy: -32.505 Base-Backbone interact. energy: 0.574 local terms energy: -48.488626 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -3.924 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -139.977021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.977021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.093230 (E_RNA) where: Base-Base interactions energy: -82.785 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.124 local terms energy: -57.183896 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.126 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -136.697986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.697986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.697986 (E_RNA) where: Base-Base interactions energy: -80.602 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.855 local terms energy: -55.240319 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 0.900000 Total energy: -234.817917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.817917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.817917 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.025 local terms energy: -85.251833 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -26.233 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -229.009535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.009535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.027167 (E_RNA) where: Base-Base interactions energy: -155.311 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.595 local terms energy: -73.120955 where: bonds (distance) C4'-P energy: -7.790 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -19.778 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -234.696448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696448 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.047 local terms energy: -63.858962 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: -0.000 (S_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: -201.287124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.287124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330493 (E_RNA) where: Base-Base interactions energy: -134.376 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.040 local terms energy: -66.914504 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -17.441 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: 266 Temperature: 1.100000 Total energy: -188.758706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.758706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.758706 (E_RNA) where: Base-Base interactions energy: -118.339 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.695 local terms energy: -69.724612 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -19.707 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -154.526343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.526343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.603724 (E_RNA) where: Base-Base interactions energy: -102.226 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.114 local terms energy: -52.263881 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -6.969 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -177.286795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.286795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.286795 (E_RNA) where: Base-Base interactions energy: -122.531 where: short stacking energy: -53.761 Base-Backbone interact. energy: -0.097 local terms energy: -54.658947 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -154.644171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.644171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.855095 (E_RNA) where: Base-Base interactions energy: -90.398 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.027 local terms energy: -64.430269 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -11.446 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -136.378000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.378000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.489251 (E_RNA) where: Base-Base interactions energy: -79.248 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.488 local terms energy: -56.752727 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -6.397 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -109.462136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.462136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.469260 (E_RNA) where: Base-Base interactions energy: -57.151 where: short stacking energy: -27.619 Base-Backbone interact. energy: 0.418 local terms energy: -52.736451 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -1.505 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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -232.168140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.168140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.168140 (E_RNA) where: Base-Base interactions energy: -148.125 where: short stacking energy: -72.139 Base-Backbone interact. energy: 1.362 local terms energy: -85.404899 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -20.600 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -232.184484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.184484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.189116 (E_RNA) where: Base-Base interactions energy: -148.207 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.018 local terms energy: -83.964405 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -17.868 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -231.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.880055 (E_RNA) where: Base-Base interactions energy: -148.980 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.016 local terms energy: -82.884056 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.048 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: 267 Temperature: 1.050000 Total energy: -218.446587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.446587 (E_RNA) where: Base-Base interactions energy: -138.548 where: short stacking energy: -63.295 Base-Backbone interact. energy: -1.627 local terms energy: -78.271866 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.392 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -187.758903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848186 (E_RNA) where: Base-Base interactions energy: -114.982 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.086 local terms energy: -72.779404 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -14.811 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -185.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895083 (E_RNA) where: Base-Base interactions energy: -121.951 where: short stacking energy: -50.146 Base-Backbone interact. energy: -1.459 local terms energy: -62.485474 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -11.276 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -129.013133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.013133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.535916 (E_RNA) where: Base-Base interactions energy: -70.246 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.357 local terms energy: -58.932538 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -4.784 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -127.412306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.412306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.434823 (E_RNA) where: Base-Base interactions energy: -66.973 where: short stacking energy: -30.073 Base-Backbone interact. energy: -0.295 local terms energy: -60.166783 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -9.752 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -147.203745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.283140 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -41.013 Base-Backbone interact. energy: -1.366 local terms energy: -58.478491 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -8.609 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: 267 Temperature: 1.350000 Total energy: -125.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.525551 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -37.954 Base-Backbone interact. energy: -0.386 local terms energy: -50.938554 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -3.962 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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -229.191228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.191228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.257814 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.175 local terms energy: -79.682150 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -20.677 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -221.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.709321 (E_RNA) where: Base-Base interactions energy: -148.973 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.351 local terms energy: -72.385592 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -16.309 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: 268 Temperature: 1.000000 Total energy: -220.300665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.300665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.312555 (E_RNA) where: Base-Base interactions energy: -142.770 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.082 local terms energy: -77.459782 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -18.808 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: 268 Temperature: 1.050000 Total energy: -220.172730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.172730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.296743 (E_RNA) where: Base-Base interactions energy: -145.952 where: short stacking energy: -69.355 Base-Backbone interact. energy: 0.435 local terms energy: -74.779691 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -22.272 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -175.221635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.221635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.254933 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -50.456 Base-Backbone interact. energy: -0.271 local terms energy: -58.464583 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -9.603 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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -156.387150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.387150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666064 (E_RNA) where: Base-Base interactions energy: -99.095 where: short stacking energy: -47.717 Base-Backbone interact. energy: 0.340 local terms energy: -57.911869 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -10.339 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -133.218012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.218012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.241993 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -37.966 Base-Backbone interact. energy: -0.024 local terms energy: -55.155809 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -7.432 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -139.458370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.458370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.468789 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.258 local terms energy: -55.140649 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.660 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -111.155129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.155129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237332 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -28.491 Base-Backbone interact. energy: 0.173 local terms energy: -54.675487 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -3.881 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -136.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.053748 (E_RNA) where: Base-Base interactions energy: -77.770 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.405 local terms energy: -57.878635 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -10.806 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: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -236.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.495560 (E_RNA) where: Base-Base interactions energy: -157.174 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.053 local terms energy: -79.267968 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -19.884 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: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -227.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.733552 (E_RNA) where: Base-Base interactions energy: -147.480 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.243 local terms energy: -80.010536 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -216.866473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.866473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909908 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -74.551 Base-Backbone interact. energy: -0.010 local terms energy: -71.654902 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -21.769 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -203.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.957400 (E_RNA) where: Base-Base interactions energy: -144.047 where: short stacking energy: -69.266 Base-Backbone interact. energy: 1.441 local terms energy: -61.352125 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -17.806 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -204.726336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.726336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.756042 (E_RNA) where: Base-Base interactions energy: -133.231 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.003 local terms energy: -71.521971 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -17.327 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -146.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481270 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -49.283 Base-Backbone interact. energy: -0.058 local terms energy: -59.460400 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.566 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -159.673589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.673589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.744622 (E_RNA) where: Base-Base interactions energy: -94.243 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.216 local terms energy: -65.285562 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -11.848 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -138.938590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.938590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.938590 (E_RNA) where: Base-Base interactions energy: -73.976 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.082 local terms energy: -64.880353 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -144.406899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.406899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.406899 (E_RNA) where: Base-Base interactions energy: -86.390 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.153 local terms energy: -57.864184 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -127.159508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.166594 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -39.164 Base-Backbone interact. energy: -0.227 local terms energy: -50.289808 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -6.262 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -239.232863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232863 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -72.356 Base-Backbone interact. energy: -0.007 local terms energy: -83.217235 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.134 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -222.894201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.933478 (E_RNA) where: Base-Base interactions energy: -136.476 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.195 local terms energy: -86.262798 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -24.916 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -225.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.131190 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -74.855 Base-Backbone interact. energy: 0.456 local terms energy: -80.486261 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -19.620 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -200.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074262 (E_RNA) where: Base-Base interactions energy: -131.399 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.112 local terms energy: -69.562872 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -17.734 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -215.792386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.827437 (E_RNA) where: Base-Base interactions energy: -147.464 where: short stacking energy: -73.756 Base-Backbone interact. energy: -0.001 local terms energy: -68.362594 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -22.072 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -161.852332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.852332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.871095 (E_RNA) where: Base-Base interactions energy: -102.084 where: short stacking energy: -51.126 Base-Backbone interact. energy: 0.000 local terms energy: -59.787670 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -12.704 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -144.800419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.800419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.945837 (E_RNA) where: Base-Base interactions energy: -88.062 where: short stacking energy: -50.446 Base-Backbone interact. energy: 2.237 local terms energy: -59.121348 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -11.098 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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -132.510236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.401768 (E_RNA) where: Base-Base interactions energy: -77.151 where: short stacking energy: -44.020 Base-Backbone interact. energy: -0.131 local terms energy: -56.120213 where: bonds (distance) C4'-P energy: -6.364 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -164.867438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.867438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925254 (E_RNA) where: Base-Base interactions energy: -104.725 where: short stacking energy: -47.452 Base-Backbone interact. energy: -0.571 local terms energy: -59.629058 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -16.685 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: 270 Temperature: 1.350000 Total energy: -142.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.282181 (E_RNA) where: Base-Base interactions energy: -90.083 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.086 local terms energy: -52.113419 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -9.729 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -237.182012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.182012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.438612 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.017 local terms energy: -82.733506 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -21.338 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -229.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.660879 (E_RNA) where: Base-Base interactions energy: -151.357 where: short stacking energy: -68.763 Base-Backbone interact. energy: 0.062 local terms energy: -78.365376 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -18.937 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -218.752591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.752591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.876412 (E_RNA) where: Base-Base interactions energy: -142.387 where: short stacking energy: -58.705 Base-Backbone interact. energy: -0.117 local terms energy: -76.373068 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -18.335 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -219.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.891591 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.032 local terms energy: -69.013739 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.711 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -204.370816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.370816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848393 (E_RNA) where: Base-Base interactions energy: -121.564 where: short stacking energy: -63.927 Base-Backbone interact. energy: -0.066 local terms energy: -83.218316 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -170.475743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.475743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.870559 (E_RNA) where: Base-Base interactions energy: -103.267 where: short stacking energy: -58.869 Base-Backbone interact. energy: 0.313 local terms energy: -67.917202 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -18.215 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -148.030760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.030760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.030760 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -36.388 Base-Backbone interact. energy: 1.801 local terms energy: -54.489370 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -2.206 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -151.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.632267 (E_RNA) where: Base-Base interactions energy: -96.040 where: short stacking energy: -45.992 Base-Backbone interact. energy: -0.137 local terms energy: -55.455725 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -4.413 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -129.261505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.261505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.261505 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -37.413 Base-Backbone interact. energy: -0.832 local terms energy: -47.880889 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -6.163 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -121.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.087104 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -45.160 Base-Backbone interact. energy: -0.567 local terms energy: -50.789132 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -2.359 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -221.591448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.591448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663163 (E_RNA) where: Base-Base interactions energy: -143.903 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.452 local terms energy: -77.307832 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -17.805 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -237.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944406 (E_RNA) where: Base-Base interactions energy: -158.216 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.007 local terms energy: -79.722195 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -23.862 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -225.861139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.885336 (E_RNA) where: Base-Base interactions energy: -146.378 where: short stacking energy: -66.642 Base-Backbone interact. energy: 0.639 local terms energy: -80.146943 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -25.323 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: 272 Temperature: 1.050000 Total energy: -220.055701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.055701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.055701 (E_RNA) where: Base-Base interactions energy: -146.127 where: short stacking energy: -74.730 Base-Backbone interact. energy: 1.630 local terms energy: -75.558873 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -21.331 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -184.904121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.904121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904121 (E_RNA) where: Base-Base interactions energy: -112.479 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.494 local terms energy: -71.931240 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -174.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.410320 (E_RNA) where: Base-Base interactions energy: -106.214 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.200 local terms energy: -67.995617 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 1.200000 Total energy: -157.401198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.410542 (E_RNA) where: Base-Base interactions energy: -100.235 where: short stacking energy: -42.307 Base-Backbone interact. energy: -0.373 local terms energy: -56.802810 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -15.790 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: 272 Temperature: 1.250000 Total energy: -149.051676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.051676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180553 (E_RNA) where: Base-Base interactions energy: -96.115 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.040 local terms energy: -53.025886 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -5.401 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -154.905533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.905533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.010756 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -40.850 Base-Backbone interact. energy: 0.333 local terms energy: -51.230133 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -9.967 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.599 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -110.382100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.973458 (E_RNA) where: Base-Base interactions energy: -58.395 where: short stacking energy: -27.515 Base-Backbone interact. energy: 0.427 local terms energy: -53.005590 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -0.266 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -236.209562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.209562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.363381 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.012 local terms energy: -72.679390 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -19.153 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: 273 Temperature: 0.950000 Total energy: -221.556823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.556823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.556823 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -65.340 Base-Backbone interact. energy: -2.083 local terms energy: -80.308153 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: -0.000 (S_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: 273 Temperature: 1.000000 Total energy: -214.716955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.730969 (E_RNA) where: Base-Base interactions energy: -141.555 where: short stacking energy: -58.206 Base-Backbone interact. energy: 1.676 local terms energy: -74.852351 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -16.444 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -221.616753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.616753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.616753 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.016 local terms energy: -77.047016 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -20.335 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -153.419468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.419468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.447153 (E_RNA) where: Base-Base interactions energy: -96.000 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.183 local terms energy: -57.264002 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -8.065 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: 273 Temperature: 1.150000 Total energy: -182.710983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.710983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.740562 (E_RNA) where: Base-Base interactions energy: -120.762 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.380 local terms energy: -61.598701 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -14.384 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -147.129919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.183914 (E_RNA) where: Base-Base interactions energy: -82.352 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.120 local terms energy: -64.711691 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -11.764 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -135.833041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.833041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.833041 (E_RNA) where: Base-Base interactions energy: -83.771 where: short stacking energy: -40.469 Base-Backbone interact. energy: 2.911 local terms energy: -54.972199 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: -0.000 (S_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: 273 Temperature: 1.300000 Total energy: -136.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.154928 (E_RNA) where: Base-Base interactions energy: -96.381 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.100 local terms energy: -39.673806 where: bonds (distance) C4'-P energy: -4.401 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -4.229 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -136.276686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.276686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.276686 (E_RNA) where: Base-Base interactions energy: -85.629 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.133 local terms energy: -50.514962 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -7.552 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -238.028052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.028052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.028052 (E_RNA) where: Base-Base interactions energy: -163.003 where: short stacking energy: -70.621 Base-Backbone interact. energy: 0.117 local terms energy: -75.141978 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -17.147 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -225.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.923724 (E_RNA) where: Base-Base interactions energy: -154.188 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.095 local terms energy: -71.641101 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -221.273050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.273050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.276885 (E_RNA) where: Base-Base interactions energy: -135.918 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.297 local terms energy: -85.061381 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -20.260 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -216.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.554782 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.263 local terms energy: -63.291406 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -13.691 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -173.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.185501 (E_RNA) where: Base-Base interactions energy: -105.719 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.213 local terms energy: -67.253105 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -15.096 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -173.213177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.213177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.213177 (E_RNA) where: Base-Base interactions energy: -109.209 where: short stacking energy: -54.114 Base-Backbone interact. energy: -0.126 local terms energy: -63.878357 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -11.827 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -159.504702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.504702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.539686 (E_RNA) where: Base-Base interactions energy: -94.875 where: short stacking energy: -49.525 Base-Backbone interact. energy: 1.301 local terms energy: -65.966003 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -8.086 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -137.498453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.498453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.664196 (E_RNA) where: Base-Base interactions energy: -93.586 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.082 local terms energy: -43.996324 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -1.673 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -143.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.930290 (E_RNA) where: Base-Base interactions energy: -85.956 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.023 local terms energy: -57.951156 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -9.912 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -126.425479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.425479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.434224 (E_RNA) where: Base-Base interactions energy: -75.092 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.147 local terms energy: -51.194853 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -5.503 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -234.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.557252 (E_RNA) where: Base-Base interactions energy: -152.238 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.201 local terms energy: -82.118788 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -16.015 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: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -226.829993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.982033 (E_RNA) where: Base-Base interactions energy: -149.518 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.683 local terms energy: -76.780892 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -20.174 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -217.435948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.435948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.444486 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -67.109 Base-Backbone interact. energy: 0.774 local terms energy: -76.079348 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -20.532 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -224.024928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.024928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.026235 (E_RNA) where: Base-Base interactions energy: -152.582 where: short stacking energy: -70.928 Base-Backbone interact. energy: 0.903 local terms energy: -72.347382 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -15.738 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -145.037904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.037904 (E_RNA) where: Base-Base interactions energy: -82.768 where: short stacking energy: -36.707 Base-Backbone interact. energy: -0.118 local terms energy: -62.151620 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -10.305 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -172.859676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.859676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.872984 (E_RNA) where: Base-Base interactions energy: -107.063 where: short stacking energy: -48.810 Base-Backbone interact. energy: -0.197 local terms energy: -65.612300 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -12.522 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -151.706026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.706026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.979751 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -57.281 Base-Backbone interact. energy: 1.817 local terms energy: -51.677478 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -6.994 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -160.443114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.443114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.443114 (E_RNA) where: Base-Base interactions energy: -104.791 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.119 local terms energy: -55.533891 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -2.233 tors. eta vs tors. theta energy: -11.255 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -121.477371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.477371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.477371 (E_RNA) where: Base-Base interactions energy: -74.318 where: short stacking energy: -42.064 Base-Backbone interact. energy: 0.170 local terms energy: -47.329562 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.074 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -122.539006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.539006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.539006 (E_RNA) where: Base-Base interactions energy: -72.562 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.393 local terms energy: -49.584109 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: -0.000 (S_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: 276 Temperature: 0.900000 Total energy: -229.252063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.252063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.310242 (E_RNA) where: Base-Base interactions energy: -152.674 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.239 local terms energy: -76.397483 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -20.934 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -223.963040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.963040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.963532 (E_RNA) where: Base-Base interactions energy: -151.599 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.646 local terms energy: -71.718807 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -9.331 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -19.697 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -218.024153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.024153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047208 (E_RNA) where: Base-Base interactions energy: -149.470 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.057 local terms energy: -68.519505 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -17.340 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -215.423001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.429830 (E_RNA) where: Base-Base interactions energy: -152.536 where: short stacking energy: -61.764 Base-Backbone interact. energy: -0.213 local terms energy: -62.681415 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -12.578 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -176.350726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.350726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359657 (E_RNA) where: Base-Base interactions energy: -105.449 where: short stacking energy: -48.662 Base-Backbone interact. energy: -0.467 local terms energy: -70.444397 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -11.298 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: 276 Temperature: 1.150000 Total energy: -167.166003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.166003 (E_RNA) where: Base-Base interactions energy: -103.389 where: short stacking energy: -54.452 Base-Backbone interact. energy: -0.234 local terms energy: -63.542612 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -9.024 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: -0.000 (S_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: 276 Temperature: 1.200000 Total energy: -144.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.717565 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -48.071 Base-Backbone interact. energy: -0.358 local terms energy: -62.093654 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -8.792 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -146.087023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.087023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.087023 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.041 local terms energy: -62.331918 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -8.070 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -128.413337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.413337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426356 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.017 local terms energy: -58.688232 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -9.565 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: 276 Temperature: 1.350000 Total energy: -114.843528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883449 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -19.315 Base-Backbone interact. energy: 0.316 local terms energy: -47.619751 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: 3.053 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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -226.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.584929 (E_RNA) where: Base-Base interactions energy: -140.717 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.005 local terms energy: -85.862794 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -19.165 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: 277 Temperature: 0.950000 Total energy: -231.735207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.735207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.735207 (E_RNA) where: Base-Base interactions energy: -155.235 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.049 local terms energy: -76.451260 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -18.341 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -216.248452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292006 (E_RNA) where: Base-Base interactions energy: -145.742 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.496 local terms energy: -70.054221 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -13.212 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -217.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.829487 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.020 local terms energy: -68.442165 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.693 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -156.857165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857165 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.461 local terms energy: -61.935793 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -156.930285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.930285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.005206 (E_RNA) where: Base-Base interactions energy: -90.679 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.034 local terms energy: -66.291882 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -13.163 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: 277 Temperature: 1.200000 Total energy: -160.574609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.574609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.742719 (E_RNA) where: Base-Base interactions energy: -97.571 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.543 local terms energy: -62.627794 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -10.878 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -121.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832652 (E_RNA) where: Base-Base interactions energy: -59.692 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.360 local terms energy: -61.780930 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -9.117 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -131.845259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851716 (E_RNA) where: Base-Base interactions energy: -76.722 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.039 local terms energy: -55.090331 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -5.765 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -115.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626245 (E_RNA) where: Base-Base interactions energy: -75.163 where: short stacking energy: -36.109 Base-Backbone interact. energy: 6.362 local terms energy: -46.824908 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -1.450 tors. eta vs tors. theta energy: -4.327 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: 278 Temperature: 0.900000 Total energy: -224.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021789 (E_RNA) where: Base-Base interactions energy: -142.737 where: short stacking energy: -68.651 Base-Backbone interact. energy: 1.435 local terms energy: -83.719698 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -24.152 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -229.589113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.589113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.599105 (E_RNA) where: Base-Base interactions energy: -150.237 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.041 local terms energy: -79.321189 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -19.589 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -229.779381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.779381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.805615 (E_RNA) where: Base-Base interactions energy: -152.799 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.548 local terms energy: -76.458615 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.678 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -227.344534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.344534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.394655 (E_RNA) where: Base-Base interactions energy: -159.745 where: short stacking energy: -74.736 Base-Backbone interact. energy: 0.601 local terms energy: -68.251163 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -16.912 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -165.877169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877169 (E_RNA) where: Base-Base interactions energy: -106.760 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.042 local terms energy: -59.075782 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_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: -166.899187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.899187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.899187 (E_RNA) where: Base-Base interactions energy: -104.538 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.197 local terms energy: -62.163656 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -6.126 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -139.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.055125 (E_RNA) where: Base-Base interactions energy: -74.152 where: short stacking energy: -37.642 Base-Backbone interact. energy: -0.367 local terms energy: -64.535957 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -9.999 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -123.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.423719 (E_RNA) where: Base-Base interactions energy: -70.876 where: short stacking energy: -38.682 Base-Backbone interact. energy: -0.630 local terms energy: -51.917849 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -6.298 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -120.007682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007682 (E_RNA) where: Base-Base interactions energy: -70.234 where: short stacking energy: -31.440 Base-Backbone interact. energy: -0.373 local terms energy: -49.400740 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -2.276 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -124.922622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.017776 (E_RNA) where: Base-Base interactions energy: -76.086 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.180 local terms energy: -48.752040 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -5.179 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -235.257731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.257731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.257731 (E_RNA) where: Base-Base interactions energy: -151.305 where: short stacking energy: -67.677 Base-Backbone interact. energy: -0.003 local terms energy: -83.950148 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -236.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.096951 (E_RNA) where: Base-Base interactions energy: -165.443 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.203 local terms energy: -70.451523 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.570 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: 279 Temperature: 1.000000 Total energy: -219.706751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.706751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.765137 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -66.412 Base-Backbone interact. energy: 1.365 local terms energy: -76.112925 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -19.685 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: 279 Temperature: 1.050000 Total energy: -217.684456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.684456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.687180 (E_RNA) where: Base-Base interactions energy: -150.496 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.011 local terms energy: -67.179402 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -14.939 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -168.933052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.933052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.937344 (E_RNA) where: Base-Base interactions energy: -107.507 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.074 local terms energy: -61.356246 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -13.144 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: 279 Temperature: 1.150000 Total energy: -148.732373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.859587 (E_RNA) where: Base-Base interactions energy: -90.447 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.635 local terms energy: -57.778344 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -8.117 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -137.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.906204 (E_RNA) where: Base-Base interactions energy: -82.873 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.127 local terms energy: -54.906704 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -8.063 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: 279 Temperature: 1.250000 Total energy: -125.057694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.057694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.057694 (E_RNA) where: Base-Base interactions energy: -71.195 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.054 local terms energy: -53.808797 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.300000 Total energy: -148.946039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.946039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135278 (E_RNA) where: Base-Base interactions energy: -87.567 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.187 local terms energy: -61.380425 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -10.264 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -126.034391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.034391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.034391 (E_RNA) where: Base-Base interactions energy: -74.373 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.025 local terms energy: -51.636857 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -1.269 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -230.720251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.732467 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.085 local terms energy: -81.375897 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -22.520 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -232.024451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.055906 (E_RNA) where: Base-Base interactions energy: -154.680 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.009 local terms energy: -77.366607 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -17.234 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: 280 Temperature: 1.000000 Total energy: -235.041766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.041766 (E_RNA) where: Base-Base interactions energy: -154.697 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.017 local terms energy: -80.327312 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.558 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -208.902315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.902315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.912455 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.136 local terms energy: -61.803194 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -15.000 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -165.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.907045 (E_RNA) where: Base-Base interactions energy: -101.644 where: short stacking energy: -57.494 Base-Backbone interact. energy: -0.176 local terms energy: -64.086688 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -10.049 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: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -163.247704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.247704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.345482 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -55.113 Base-Backbone interact. energy: -0.137 local terms energy: -73.678758 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -18.661 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -135.995450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995450 (E_RNA) where: Base-Base interactions energy: -80.768 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.503 local terms energy: -54.724189 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 1.250000 Total energy: -133.990299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.990299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.995636 (E_RNA) where: Base-Base interactions energy: -82.100 where: short stacking energy: -37.054 Base-Backbone interact. energy: -0.194 local terms energy: -51.701317 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -6.875 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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -138.152367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.403431 (E_RNA) where: Base-Base interactions energy: -82.508 where: short stacking energy: -43.455 Base-Backbone interact. energy: -0.096 local terms energy: -55.800259 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -147.341230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.341230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.388893 (E_RNA) where: Base-Base interactions energy: -86.146 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.075 local terms energy: -61.168254 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -5.231 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -235.372274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.372274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.412413 (E_RNA) where: Base-Base interactions energy: -154.863 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.025 local terms energy: -80.523698 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.660 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -223.038397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.038397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038731 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -66.965 Base-Backbone interact. energy: -0.314 local terms energy: -83.891618 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -21.440 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -231.468075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.468075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.541540 (E_RNA) where: Base-Base interactions energy: -152.849 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.068 local terms energy: -78.624363 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -18.105 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -231.693393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.693393 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.048 local terms energy: -77.596086 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -173.345133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.345133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352956 (E_RNA) where: Base-Base interactions energy: -115.510 where: short stacking energy: -47.137 Base-Backbone interact. energy: 2.135 local terms energy: -59.978411 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -7.160 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -151.305564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.305564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.307718 (E_RNA) where: Base-Base interactions energy: -95.405 where: short stacking energy: -40.394 Base-Backbone interact. energy: -0.191 local terms energy: -55.712393 where: bonds (distance) C4'-P energy: -5.788 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -6.894 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: 281 Temperature: 1.200000 Total energy: -155.710273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.710273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.710273 (E_RNA) where: Base-Base interactions energy: -89.841 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.091 local terms energy: -65.778134 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -9.006 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -144.883482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.883482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.916184 (E_RNA) where: Base-Base interactions energy: -77.582 where: short stacking energy: -49.029 Base-Backbone interact. energy: -0.125 local terms energy: -67.209085 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -13.233 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -133.230264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.230264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.230264 (E_RNA) where: Base-Base interactions energy: -75.768 where: short stacking energy: -40.672 Base-Backbone interact. energy: -0.287 local terms energy: -57.175147 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -5.105 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -122.438199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.438199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438199 (E_RNA) where: Base-Base interactions energy: -73.495 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.219 local terms energy: -48.725142 where: bonds (distance) C4'-P energy: -9.655 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -228.795639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.795639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.795639 (E_RNA) where: Base-Base interactions energy: -148.072 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.391 local terms energy: -80.332126 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -19.669 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -223.051599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.051599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256960 (E_RNA) where: Base-Base interactions energy: -143.266 where: short stacking energy: -68.165 Base-Backbone interact. energy: -0.100 local terms energy: -80.890711 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -212.415409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.415409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.460280 (E_RNA) where: Base-Base interactions energy: -148.522 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.540 local terms energy: -63.398804 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.685 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -233.773883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.773883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773883 (E_RNA) where: Base-Base interactions energy: -163.456 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.032 local terms energy: -70.286420 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -16.267 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -166.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.610378 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.116 local terms energy: -69.088633 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.494 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -165.081596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.081596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.137354 (E_RNA) where: Base-Base interactions energy: -102.842 where: short stacking energy: -56.742 Base-Backbone interact. energy: -0.032 local terms energy: -62.263413 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -11.388 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -172.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.756019 (E_RNA) where: Base-Base interactions energy: -109.617 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.016 local terms energy: -63.122862 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -12.299 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -149.096616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.096616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.096616 (E_RNA) where: Base-Base interactions energy: -94.640 where: short stacking energy: -43.430 Base-Backbone interact. energy: 0.218 local terms energy: -54.674789 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -11.632 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -118.931489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931489 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -25.486 Base-Backbone interact. energy: -0.817 local terms energy: -59.076153 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -4.984 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -138.318445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.529581 (E_RNA) where: Base-Base interactions energy: -79.642 where: short stacking energy: -47.745 Base-Backbone interact. energy: 0.790 local terms energy: -59.677361 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -13.820 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -230.856585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.856585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.868889 (E_RNA) where: Base-Base interactions energy: -157.111 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.018 local terms energy: -73.739473 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -19.569 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -232.621578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.621578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.628204 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.399 local terms energy: -74.277773 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -16.362 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: 283 Temperature: 1.000000 Total energy: -226.702057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199708 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.066 local terms energy: -77.234094 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -225.023673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.412686 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -64.249 Base-Backbone interact. energy: -0.166 local terms energy: -71.918918 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -17.799 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -177.482097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.482097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.482097 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.267 local terms energy: -67.847688 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -15.031 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -159.942085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.942085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.944096 (E_RNA) where: Base-Base interactions energy: -87.562 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.635 local terms energy: -71.747113 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -13.105 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: 283 Temperature: 1.200000 Total energy: -142.702149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.702149 (E_RNA) where: Base-Base interactions energy: -80.603 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.242 local terms energy: -61.857288 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -6.766 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -157.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.617097 (E_RNA) where: Base-Base interactions energy: -97.277 where: short stacking energy: -51.843 Base-Backbone interact. energy: -1.094 local terms energy: -59.245871 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -152.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.521937 (E_RNA) where: Base-Base interactions energy: -93.538 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.110 local terms energy: -58.873516 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -7.522 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -130.530753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.530753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.656147 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.902 local terms energy: -61.479410 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -5.155 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -224.758128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.758128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767053 (E_RNA) where: Base-Base interactions energy: -159.195 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.936 local terms energy: -64.635780 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -17.551 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -227.166442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.166442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.254893 (E_RNA) where: Base-Base interactions energy: -143.699 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.014 local terms energy: -83.542316 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -21.334 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -232.670364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.670364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.714527 (E_RNA) where: Base-Base interactions energy: -157.690 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.024 local terms energy: -75.000029 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -17.717 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -204.776381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.776381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.161789 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.485 local terms energy: -78.820593 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 1.385 (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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -172.207304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.207304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.207304 (E_RNA) where: Base-Base interactions energy: -110.991 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.138 local terms energy: -61.079147 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -13.493 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -205.925792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044743 (E_RNA) where: Base-Base interactions energy: -133.588 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.064 local terms energy: -72.392796 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -15.101 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: 284 Temperature: 1.200000 Total energy: -149.103470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.103470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.148641 (E_RNA) where: Base-Base interactions energy: -97.423 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.263 local terms energy: -51.462828 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -13.477 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -137.306036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.306036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.306036 (E_RNA) where: Base-Base interactions energy: -88.687 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.470 local terms energy: -48.148683 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -3.760 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -148.066557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.066557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.066557 (E_RNA) where: Base-Base interactions energy: -96.400 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.171 local terms energy: -51.494721 where: bonds (distance) C4'-P energy: -6.112 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -7.986 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -134.997904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.997904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.997904 (E_RNA) where: Base-Base interactions energy: -81.436 where: short stacking energy: -43.583 Base-Backbone interact. energy: 0.044 local terms energy: -53.606151 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -231.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.939345 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -74.059 Base-Backbone interact. energy: 0.082 local terms energy: -67.441685 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -18.353 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -229.042727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.042727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.069314 (E_RNA) where: Base-Base interactions energy: -150.702 where: short stacking energy: -74.261 Base-Backbone interact. energy: -0.021 local terms energy: -78.346328 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.684 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -233.398038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.398038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.430249 (E_RNA) where: Base-Base interactions energy: -154.063 where: short stacking energy: -77.982 Base-Backbone interact. energy: -0.001 local terms energy: -79.366081 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -19.347 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -203.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610086 (E_RNA) where: Base-Base interactions energy: -128.868 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.150 local terms energy: -74.592222 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -188.743680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.743680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.794560 (E_RNA) where: Base-Base interactions energy: -120.925 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.081 local terms energy: -67.788865 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -15.212 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -191.081278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.081278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.093210 (E_RNA) where: Base-Base interactions energy: -120.918 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.351 local terms energy: -69.824073 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -12.710 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -137.836868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.836868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.884534 (E_RNA) where: Base-Base interactions energy: -86.147 where: short stacking energy: -42.450 Base-Backbone interact. energy: -0.749 local terms energy: -50.988329 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -6.384 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -172.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.786995 (E_RNA) where: Base-Base interactions energy: -115.715 where: short stacking energy: -41.965 Base-Backbone interact. energy: -0.115 local terms energy: -56.957254 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -9.498 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: 285 Temperature: 1.300000 Total energy: -138.527467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.560364 (E_RNA) where: Base-Base interactions energy: -79.055 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.144 local terms energy: -59.361294 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -8.983 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -131.531312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.531312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.786138 (E_RNA) where: Base-Base interactions energy: -84.053 where: short stacking energy: -35.851 Base-Backbone interact. energy: 2.007 local terms energy: -49.739914 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -235.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.263201 (E_RNA) where: Base-Base interactions energy: -160.804 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.037 local terms energy: -74.422699 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: -0.000 (S_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: 286 Temperature: 0.950000 Total energy: -229.931566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.931566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961922 (E_RNA) where: Base-Base interactions energy: -155.218 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.131 local terms energy: -74.613357 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -14.639 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -220.851359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.851359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.851359 (E_RNA) where: Base-Base interactions energy: -154.693 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.002 local terms energy: -66.156609 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -16.627 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -195.572490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.751350 (E_RNA) where: Base-Base interactions energy: -128.351 where: short stacking energy: -65.372 Base-Backbone interact. energy: 0.049 local terms energy: -68.449119 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 1.179 (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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -213.193357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.193357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.240517 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.073 local terms energy: -72.025517 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -20.267 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -156.359680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.359680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.359680 (E_RNA) where: Base-Base interactions energy: -92.414 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.189 local terms energy: -63.756650 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -10.173 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -153.362618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.362618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379093 (E_RNA) where: Base-Base interactions energy: -100.329 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.171 local terms energy: -52.878836 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -12.089 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -156.704573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.704573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.783551 (E_RNA) where: Base-Base interactions energy: -88.456 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.013 local terms energy: -68.314361 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -12.402 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -124.896918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.896918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.896918 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.141 local terms energy: -47.088232 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -120.453117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.453117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.456785 (E_RNA) where: Base-Base interactions energy: -67.654 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.347 local terms energy: -52.456555 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -9.256 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -233.473741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.473741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506659 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -74.149 Base-Backbone interact. energy: 0.710 local terms energy: -73.474413 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -19.030 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -227.611069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926891 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.008 local terms energy: -77.346323 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -20.869 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: 287 Temperature: 1.000000 Total energy: -224.318326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.318326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.318326 (E_RNA) where: Base-Base interactions energy: -149.720 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.100 local terms energy: -74.498232 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.512 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -215.041548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.041548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.041548 (E_RNA) where: Base-Base interactions energy: -139.846 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.063 local terms energy: -75.132765 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -189.105640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.105640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.590700 (E_RNA) where: Base-Base interactions energy: -115.714 where: short stacking energy: -53.198 Base-Backbone interact. energy: -0.365 local terms energy: -73.512366 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.485 (S_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: 287 Temperature: 1.150000 Total energy: -166.405306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405306 (E_RNA) where: Base-Base interactions energy: -100.239 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.068 local terms energy: -66.099204 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -10.755 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -142.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.324446 (E_RNA) where: Base-Base interactions energy: -74.676 where: short stacking energy: -45.111 Base-Backbone interact. energy: -0.170 local terms energy: -67.479003 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -8.102 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -142.596805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.699321 (E_RNA) where: Base-Base interactions energy: -83.721 where: short stacking energy: -49.308 Base-Backbone interact. energy: 1.308 local terms energy: -60.285424 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -12.160 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -158.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.522431 (E_RNA) where: Base-Base interactions energy: -95.005 where: short stacking energy: -52.146 Base-Backbone interact. energy: 0.537 local terms energy: -65.054408 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -123.632823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.660317 (E_RNA) where: Base-Base interactions energy: -68.911 where: short stacking energy: -30.875 Base-Backbone interact. energy: 0.120 local terms energy: -54.869757 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -2.661 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: 288 Temperature: 0.900000 Total energy: -239.783068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.783068 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.644 local terms energy: -78.327776 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -16.773 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -225.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.756789 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.002 local terms energy: -74.461527 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -228.109514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.109514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.110267 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.129 local terms energy: -73.873730 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -13.943 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -211.598285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.598285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.598285 (E_RNA) where: Base-Base interactions energy: -142.551 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.001 local terms energy: -69.046097 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -19.013 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -201.607814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.607814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.607814 (E_RNA) where: Base-Base interactions energy: -133.802 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.188 local terms energy: -67.617091 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -148.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.426760 (E_RNA) where: Base-Base interactions energy: -94.267 where: short stacking energy: -43.560 Base-Backbone interact. energy: -0.096 local terms energy: -54.063690 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -6.105 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -154.304354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.320210 (E_RNA) where: Base-Base interactions energy: -87.295 where: short stacking energy: -39.547 Base-Backbone interact. energy: 1.364 local terms energy: -68.389235 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -8.800 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: 288 Temperature: 1.250000 Total energy: -138.626256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.626256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.626256 (E_RNA) where: Base-Base interactions energy: -88.358 where: short stacking energy: -49.552 Base-Backbone interact. energy: -0.678 local terms energy: -49.590780 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -8.592 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -147.407252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.407252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.610768 (E_RNA) where: Base-Base interactions energy: -99.645 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.263 local terms energy: -47.703064 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -5.711 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -116.555363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.555363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.627950 (E_RNA) where: Base-Base interactions energy: -60.707 where: short stacking energy: -35.618 Base-Backbone interact. energy: 0.307 local terms energy: -56.228031 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -3.308 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -234.141866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155544 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.024 local terms energy: -66.422984 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -13.461 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -217.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.192270 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.006 local terms energy: -72.475916 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -20.542 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -217.561754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.561754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685702 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.347 local terms energy: -71.907200 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -20.562 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -213.850256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.850256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.863352 (E_RNA) where: Base-Base interactions energy: -140.253 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.592 local terms energy: -73.018217 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -18.530 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -202.688353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.709768 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.563 local terms energy: -70.190011 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -17.139 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -147.025110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.025110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.052659 (E_RNA) where: Base-Base interactions energy: -85.426 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.096 local terms energy: -61.530410 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -8.151 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -156.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.150490 (E_RNA) where: Base-Base interactions energy: -92.800 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.008 local terms energy: -63.342222 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -12.474 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -145.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638996 (E_RNA) where: Base-Base interactions energy: -83.966 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.199 local terms energy: -61.474747 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -8.911 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -132.010940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.097681 (E_RNA) where: Base-Base interactions energy: -81.307 where: short stacking energy: -39.440 Base-Backbone interact. energy: -1.260 local terms energy: -49.530263 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -1.750 tors. eta vs tors. theta energy: -4.138 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -139.627561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.627561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.627561 (E_RNA) where: Base-Base interactions energy: -79.240 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.008 local terms energy: -60.379370 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -6.839 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -233.279405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.279405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.279720 (E_RNA) where: Base-Base interactions energy: -160.652 where: short stacking energy: -61.165 Base-Backbone interact. energy: -1.309 local terms energy: -71.317987 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -14.296 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -219.260426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.260426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.260426 (E_RNA) where: Base-Base interactions energy: -142.238 where: short stacking energy: -73.776 Base-Backbone interact. energy: 0.855 local terms energy: -77.878095 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -17.447 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -208.065088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334893 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.050 local terms energy: -69.546412 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -208.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.982178 (E_RNA) where: Base-Base interactions energy: -144.196 where: short stacking energy: -70.416 Base-Backbone interact. energy: 0.684 local terms energy: -65.470529 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -16.486 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: 290 Temperature: 1.100000 Total energy: -208.932063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.932063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.932063 (E_RNA) where: Base-Base interactions energy: -139.876 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.126 local terms energy: -68.930555 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -16.058 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -150.969590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.969590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.046242 (E_RNA) where: Base-Base interactions energy: -85.925 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.031 local terms energy: -65.089688 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -11.114 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: 290 Temperature: 1.200000 Total energy: -148.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.971191 (E_RNA) where: Base-Base interactions energy: -87.823 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.545 local terms energy: -60.604134 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -10.259 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -137.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.650278 (E_RNA) where: Base-Base interactions energy: -83.709 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.394 local terms energy: -53.547351 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -8.046 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -123.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.556402 (E_RNA) where: Base-Base interactions energy: -69.493 where: short stacking energy: -29.976 Base-Backbone interact. energy: 1.027 local terms energy: -55.090200 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -3.269 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -133.737026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.737026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768116 (E_RNA) where: Base-Base interactions energy: -81.895 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.121 local terms energy: -51.751682 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -5.701 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: 291 Temperature: 0.900000 Total energy: -232.045306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.045306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243422 (E_RNA) where: Base-Base interactions energy: -162.786 where: short stacking energy: -58.654 Base-Backbone interact. energy: 0.277 local terms energy: -69.733944 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -11.768 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -217.168692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.168692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.180421 (E_RNA) where: Base-Base interactions energy: -143.473 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.087 local terms energy: -73.620325 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -18.683 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -207.315664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.363519 (E_RNA) where: Base-Base interactions energy: -135.151 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.752 local terms energy: -71.460899 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -16.787 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: 291 Temperature: 1.050000 Total energy: -214.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613828 (E_RNA) where: Base-Base interactions energy: -141.819 where: short stacking energy: -70.494 Base-Backbone interact. energy: 0.255 local terms energy: -73.050159 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -21.612 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -197.090751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.090751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.136627 (E_RNA) where: Base-Base interactions energy: -126.059 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.028 local terms energy: -71.050579 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -15.435 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: 291 Temperature: 1.150000 Total energy: -171.384995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.384995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.417234 (E_RNA) where: Base-Base interactions energy: -101.513 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.137 local terms energy: -69.766350 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.051 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -145.908995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.926083 (E_RNA) where: Base-Base interactions energy: -87.260 where: short stacking energy: -45.595 Base-Backbone interact. energy: -0.208 local terms energy: -58.458054 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -5.734 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -141.410302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.410302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.947287 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.303 local terms energy: -54.903527 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -133.139390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.139390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.431984 (E_RNA) where: Base-Base interactions energy: -84.232 where: short stacking energy: -42.641 Base-Backbone interact. energy: 0.580 local terms energy: -50.779864 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -143.624942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.624942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.708410 (E_RNA) where: Base-Base interactions energy: -89.732 where: short stacking energy: -45.117 Base-Backbone interact. energy: -0.224 local terms energy: -53.752814 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -5.919 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -241.573514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.573514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583016 (E_RNA) where: Base-Base interactions energy: -164.178 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.054 local terms energy: -77.350955 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -19.106 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -221.279244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.279244 (E_RNA) where: Base-Base interactions energy: -139.934 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.013 local terms energy: -81.332215 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: -0.000 (S_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: 292 Temperature: 1.000000 Total energy: -228.253867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.253867 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.035 local terms energy: -84.003467 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.281 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -197.873547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903666 (E_RNA) where: Base-Base interactions energy: -130.674 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.023 local terms energy: -67.207083 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -16.092 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -185.734808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.734808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.937010 (E_RNA) where: Base-Base interactions energy: -114.996 where: short stacking energy: -69.638 Base-Backbone interact. energy: -0.004 local terms energy: -70.937236 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -7.819 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.370 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -185.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.451712 (E_RNA) where: Base-Base interactions energy: -113.654 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.084 local terms energy: -71.713454 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -15.464 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -144.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.659487 (E_RNA) where: Base-Base interactions energy: -92.006 where: short stacking energy: -47.813 Base-Backbone interact. energy: 0.722 local terms energy: -53.376049 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -7.131 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -138.769189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.769189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.778508 (E_RNA) where: Base-Base interactions energy: -75.185 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.179 local terms energy: -63.414045 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -4.821 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: 292 Temperature: 1.300000 Total energy: -117.742183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.742183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.765638 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.095 local terms energy: -52.672605 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -9.553 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -126.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.522061 (E_RNA) where: Base-Base interactions energy: -75.319 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.161 local terms energy: -51.042400 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -5.664 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -238.271429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.271429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271429 (E_RNA) where: Base-Base interactions energy: -169.975 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.005 local terms energy: -68.291564 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -19.523 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -226.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.229360 (E_RNA) where: Base-Base interactions energy: -151.277 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.016 local terms energy: -74.936372 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -20.238 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -220.069346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.069346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069346 (E_RNA) where: Base-Base interactions energy: -138.964 where: short stacking energy: -67.790 Base-Backbone interact. energy: -0.008 local terms energy: -81.096554 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -204.260771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.260771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.260771 (E_RNA) where: Base-Base interactions energy: -128.151 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.128 local terms energy: -75.981146 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -11.232 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -209.182484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.182484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.182484 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -76.765 Base-Backbone interact. energy: 0.569 local terms energy: -78.988008 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -186.261198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.261198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.344981 (E_RNA) where: Base-Base interactions energy: -118.269 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.257 local terms energy: -67.818753 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -14.051 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -178.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.166881 (E_RNA) where: Base-Base interactions energy: -117.589 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.198 local terms energy: -61.380332 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -8.941 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -126.327585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.327585 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.047 local terms energy: -42.614535 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -1.946 tors. eta vs tors. theta energy: -3.524 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -122.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.108416 (E_RNA) where: Base-Base interactions energy: -77.930 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.008 local terms energy: -45.170440 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -4.303 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -132.140573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.140573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.205033 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.610 local terms energy: -50.721422 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -3.751 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: 294 Temperature: 0.900000 Total energy: -235.500238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.500238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.500238 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -73.997 Base-Backbone interact. energy: 1.143 local terms energy: -77.853003 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -12.850 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -231.757894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.757894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.823293 (E_RNA) where: Base-Base interactions energy: -150.856 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.002 local terms energy: -80.965420 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -25.541 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: 294 Temperature: 1.000000 Total energy: -221.422219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.487957 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.529 local terms energy: -73.282259 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -19.038 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -210.019927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.019927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027107 (E_RNA) where: Base-Base interactions energy: -137.506 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.193 local terms energy: -72.328263 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -14.796 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -212.920438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.920438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171255 (E_RNA) where: Base-Base interactions energy: -139.327 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.009 local terms energy: -73.835377 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.218 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -193.978876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.978876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.276065 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.218 local terms energy: -55.989345 where: bonds (distance) C4'-P energy: -6.592 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -14.413 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -181.924670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.924670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.924670 (E_RNA) where: Base-Base interactions energy: -124.988 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.303 local terms energy: -56.633370 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -14.728 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -149.146673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.146673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.146673 (E_RNA) where: Base-Base interactions energy: -100.631 where: short stacking energy: -48.225 Base-Backbone interact. energy: -0.647 local terms energy: -47.868771 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -5.823 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -140.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.266097 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -33.753 Base-Backbone interact. energy: -0.094 local terms energy: -56.203695 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: -0.000 (S_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: 294 Temperature: 1.350000 Total energy: -119.296102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.296102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.324312 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -29.615 Base-Backbone interact. energy: -0.295 local terms energy: -53.930003 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -7.143 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -235.998234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015581 (E_RNA) where: Base-Base interactions energy: -162.725 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.373 local terms energy: -72.917479 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -17.330 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: 295 Temperature: 0.950000 Total energy: -230.885588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885588 (E_RNA) where: Base-Base interactions energy: -146.824 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.028 local terms energy: -84.033091 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -22.939 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -216.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.608188 (E_RNA) where: Base-Base interactions energy: -131.473 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.002 local terms energy: -85.133240 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -23.589 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -194.470920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.470920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.662001 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -68.011 Base-Backbone interact. energy: 0.489 local terms energy: -71.404619 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -19.297 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: 295 Temperature: 1.100000 Total energy: -199.056882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.056882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.056882 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.213 local terms energy: -67.996138 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -192.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.142944 (E_RNA) where: Base-Base interactions energy: -124.182 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.226 local terms energy: -67.734976 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -8.075 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -15.931 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -160.675248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.675248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.736732 (E_RNA) where: Base-Base interactions energy: -104.398 where: short stacking energy: -46.295 Base-Backbone interact. energy: -0.525 local terms energy: -55.813830 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -6.441 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: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -133.706549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.706549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.823754 (E_RNA) where: Base-Base interactions energy: -80.317 where: short stacking energy: -39.353 Base-Backbone interact. energy: 2.230 local terms energy: -55.736494 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -6.173 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: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -151.398795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.398795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.398795 (E_RNA) where: Base-Base interactions energy: -93.811 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.170 local terms energy: -57.417920 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.286061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.286061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.286061 (E_RNA) where: Base-Base interactions energy: -73.191 where: short stacking energy: -43.287 Base-Backbone interact. energy: 0.799 local terms energy: -55.893905 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -8.912 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -234.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.839778 (E_RNA) where: Base-Base interactions energy: -159.281 where: short stacking energy: -72.705 Base-Backbone interact. energy: 0.647 local terms energy: -76.205299 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -19.995 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -233.062548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.062548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.857713 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.016 local terms energy: -84.839709 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 1.795 (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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -219.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.057038 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.003 local terms energy: -74.989392 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -22.119 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -222.705428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.707152 (E_RNA) where: Base-Base interactions energy: -150.247 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.002 local terms energy: -72.457714 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -21.734 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -191.226433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.262224 (E_RNA) where: Base-Base interactions energy: -120.447 where: short stacking energy: -59.017 Base-Backbone interact. energy: -0.218 local terms energy: -70.597136 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -16.327 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -183.357468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.357468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366527 (E_RNA) where: Base-Base interactions energy: -122.195 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.227 local terms energy: -60.943817 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -9.917 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -174.115560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.115560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.132202 (E_RNA) where: Base-Base interactions energy: -115.469 where: short stacking energy: -64.457 Base-Backbone interact. energy: -1.443 local terms energy: -57.220384 where: bonds (distance) C4'-P energy: -6.907 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -15.876 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -137.275733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.367035 (E_RNA) where: Base-Base interactions energy: -86.288 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.442 local terms energy: -50.637370 where: bonds (distance) C4'-P energy: -5.445 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -2.928 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -153.816573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.816573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.929815 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -51.791 Base-Backbone interact. energy: -0.003 local terms energy: -64.825490 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -12.887 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -128.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.378778 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.842 local terms energy: -48.718146 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.046 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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -232.735430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.735430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735430 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.025 local terms energy: -84.338879 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -21.530 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -217.066460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574590 (E_RNA) where: Base-Base interactions energy: -143.850 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.599 local terms energy: -74.126158 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 1.508 (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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -220.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623939 (E_RNA) where: Base-Base interactions energy: -141.454 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.013 local terms energy: -79.156038 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -173.016658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.167308 (E_RNA) where: Base-Base interactions energy: -102.385 where: short stacking energy: -56.557 Base-Backbone interact. energy: -0.035 local terms energy: -70.747158 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -14.297 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -202.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.942659 (E_RNA) where: Base-Base interactions energy: -131.015 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.024 local terms energy: -71.903338 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -18.066 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: 297 Temperature: 1.150000 Total energy: -186.903650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065501 (E_RNA) where: Base-Base interactions energy: -121.383 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.014 local terms energy: -65.669399 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -141.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237157 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.042 local terms energy: -54.454473 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -5.028 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -141.603150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.603150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.603150 (E_RNA) where: Base-Base interactions energy: -79.446 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.091 local terms energy: -62.066640 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.342 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -157.806646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.806646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.885572 (E_RNA) where: Base-Base interactions energy: -95.586 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.008 local terms energy: -62.292225 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -14.000 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -113.787404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.787404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.820768 (E_RNA) where: Base-Base interactions energy: -62.506 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.493 local terms energy: -50.822218 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: 2.327 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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -232.643346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.643346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.680221 (E_RNA) where: Base-Base interactions energy: -158.612 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.075 local terms energy: -73.993517 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -20.668 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -227.279408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.345240 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.007 local terms energy: -74.272355 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 1.066 (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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -172.668967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.668967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.668967 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.105 local terms energy: -71.331311 where: bonds (distance) C4'-P energy: -8.267 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -15.716 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -203.219158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.219158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.239405 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.012 local terms energy: -70.074878 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -16.953 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: 298 Temperature: 1.100000 Total energy: -219.676142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.755385 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.027 local terms energy: -76.580150 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -19.040 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -148.151933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.151933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.214218 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.268 local terms energy: -56.916656 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -7.379 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -147.822333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822333 (E_RNA) where: Base-Base interactions energy: -88.215 where: short stacking energy: -38.458 Base-Backbone interact. energy: -0.662 local terms energy: -58.945533 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -2.720 tors. eta vs tors. theta energy: -8.582 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -157.739245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.739245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.739245 (E_RNA) where: Base-Base interactions energy: -95.502 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.022 local terms energy: -62.215346 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -15.192 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -119.287817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.287817 (E_RNA) where: Base-Base interactions energy: -67.249 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.310 local terms energy: -51.729515 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -126.435382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.435382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.600789 (E_RNA) where: Base-Base interactions energy: -80.637 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.439 local terms energy: -45.524452 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -9.562 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -5.616 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -225.326919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.326919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.328866 (E_RNA) where: Base-Base interactions energy: -148.593 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.001 local terms energy: -76.734420 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -23.738 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -238.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.448518 (E_RNA) where: Base-Base interactions energy: -163.305 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.008 local terms energy: -75.135531 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -16.875 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -190.039420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.039420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144807 (E_RNA) where: Base-Base interactions energy: -112.012 where: short stacking energy: -60.133 Base-Backbone interact. energy: -0.114 local terms energy: -78.018685 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -16.791 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -214.436204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.496927 (E_RNA) where: Base-Base interactions energy: -140.871 where: short stacking energy: -67.407 Base-Backbone interact. energy: -0.553 local terms energy: -73.072206 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -17.808 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -212.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434048 (E_RNA) where: Base-Base interactions energy: -138.742 where: short stacking energy: -66.338 Base-Backbone interact. energy: 1.116 local terms energy: -74.808756 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: -0.000 (S_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: 299 Temperature: 1.150000 Total energy: -146.543897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.543897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562288 (E_RNA) where: Base-Base interactions energy: -86.875 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.688 local terms energy: -58.998965 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -4.011 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -151.922878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.922878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.922878 (E_RNA) where: Base-Base interactions energy: -93.501 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.110 local terms energy: -58.311411 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -180.537489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.545752 (E_RNA) where: Base-Base interactions energy: -120.299 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.511 local terms energy: -59.735406 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -17.408 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -149.490264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.490264 (E_RNA) where: Base-Base interactions energy: -94.425 where: short stacking energy: -49.527 Base-Backbone interact. energy: -0.029 local terms energy: -55.036158 where: bonds (distance) C4'-P energy: -6.732 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -127.572564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.572564 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -32.715 Base-Backbone interact. energy: -1.303 local terms energy: -53.879094 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -4.104 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -242.027513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.027513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176875 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.004 local terms energy: -80.323060 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -17.521 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -228.032430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.032430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.032430 (E_RNA) where: Base-Base interactions energy: -148.690 where: short stacking energy: -69.789 Base-Backbone interact. energy: 0.659 local terms energy: -80.000557 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -20.808 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -214.263460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.263460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.322895 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.004 local terms energy: -75.129043 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -22.222 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -166.919485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.919485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.930436 (E_RNA) where: Base-Base interactions energy: -104.869 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.514 local terms energy: -61.547480 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -12.770 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -208.090160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.090160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.370686 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.456 local terms energy: -75.173281 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -21.538 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -195.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.931847 (E_RNA) where: Base-Base interactions energy: -122.680 where: short stacking energy: -56.392 Base-Backbone interact. energy: -0.005 local terms energy: -73.246991 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -17.477 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: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -151.854193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.873852 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.005 local terms energy: -71.437144 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -10.882 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -169.868197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.868197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.185920 (E_RNA) where: Base-Base interactions energy: -111.792 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.004 local terms energy: -58.390039 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -133.850809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.850809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.850809 (E_RNA) where: Base-Base interactions energy: -72.251 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.017 local terms energy: -61.582695 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.350000 Total energy: -130.827515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.827515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.903772 (E_RNA) where: Base-Base interactions energy: -75.106 where: short stacking energy: -41.310 Base-Backbone interact. energy: -0.338 local terms energy: -55.460154 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -11.419 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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -241.974670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.974670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141464 (E_RNA) where: Base-Base interactions energy: -164.075 where: short stacking energy: -71.767 Base-Backbone interact. energy: 2.076 local terms energy: -80.142108 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -227.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.150970 (E_RNA) where: Base-Base interactions energy: -150.030 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.013 local terms energy: -77.107677 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.857 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -218.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.983171 (E_RNA) where: Base-Base interactions energy: -134.734 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.002 local terms energy: -84.246716 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -23.017 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -218.542879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542879 (E_RNA) where: Base-Base interactions energy: -141.643 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.141 local terms energy: -76.758581 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -20.344 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -164.427293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.427293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.468990 (E_RNA) where: Base-Base interactions energy: -103.090 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.112 local terms energy: -61.267034 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -13.648 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: 301 Temperature: 1.150000 Total energy: -202.152892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.152892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.152892 (E_RNA) where: Base-Base interactions energy: -131.265 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.158 local terms energy: -70.729827 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -146.251069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.251069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.251069 (E_RNA) where: Base-Base interactions energy: -82.876 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.149 local terms energy: -63.226234 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -162.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534335 (E_RNA) where: Base-Base interactions energy: -94.697 where: short stacking energy: -53.019 Base-Backbone interact. energy: 0.836 local terms energy: -68.673017 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -13.281 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -167.247960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.247960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.121407 (E_RNA) where: Base-Base interactions energy: -111.476 where: short stacking energy: -51.292 Base-Backbone interact. energy: -0.227 local terms energy: -56.418385 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -143.236051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.236051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.236051 (E_RNA) where: Base-Base interactions energy: -86.104 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.031 local terms energy: -57.100786 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -9.749 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -228.667486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778542 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.189 local terms energy: -70.223828 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -19.776 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -236.904805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.904805 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.049 local terms energy: -79.082348 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: -0.000 (S_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: 302 Temperature: 1.000000 Total energy: -223.675450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.675450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.875625 (E_RNA) where: Base-Base interactions energy: -146.278 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.007 local terms energy: -77.590501 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -20.502 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -211.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.268956 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.323 local terms energy: -76.833145 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -21.074 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -205.901791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.901791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926455 (E_RNA) where: Base-Base interactions energy: -134.890 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.003 local terms energy: -71.032833 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.210 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -151.985786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.985786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.103209 (E_RNA) where: Base-Base interactions energy: -94.384 where: short stacking energy: -51.994 Base-Backbone interact. energy: 0.418 local terms energy: -58.138087 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -7.808 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -182.228496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.228496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.336220 (E_RNA) where: Base-Base interactions energy: -123.668 where: short stacking energy: -60.292 Base-Backbone interact. energy: -0.034 local terms energy: -58.634303 where: bonds (distance) C4'-P energy: -6.508 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -12.935 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -140.321404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.321404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.321404 (E_RNA) where: Base-Base interactions energy: -75.978 where: short stacking energy: -41.885 Base-Backbone interact. energy: -0.291 local terms energy: -64.052227 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.300000 Total energy: -143.059528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059528 (E_RNA) where: Base-Base interactions energy: -78.385 where: short stacking energy: -49.017 Base-Backbone interact. energy: 0.886 local terms energy: -65.561348 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -15.722 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -113.295847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.295847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.295847 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.081 local terms energy: -53.675477 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.963 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -225.332837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.332837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.332837 (E_RNA) where: Base-Base interactions energy: -145.224 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.105 local terms energy: -80.003832 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.072 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -211.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.031722 (E_RNA) where: Base-Base interactions energy: -139.359 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.067 local terms energy: -73.604965 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -218.237070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237070 (E_RNA) where: Base-Base interactions energy: -152.954 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.004 local terms energy: -65.278993 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: -0.000 (S_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: 303 Temperature: 1.050000 Total energy: -219.930035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.930035 (E_RNA) where: Base-Base interactions energy: -138.320 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.012 local terms energy: -81.597590 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: -0.000 (S_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: 303 Temperature: 1.100000 Total energy: -201.194693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.194693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.195883 (E_RNA) where: Base-Base interactions energy: -135.019 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.078 local terms energy: -66.098792 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -18.065 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: 303 Temperature: 1.150000 Total energy: -167.107884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.107884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.147758 (E_RNA) where: Base-Base interactions energy: -100.316 where: short stacking energy: -49.699 Base-Backbone interact. energy: -1.697 local terms energy: -65.134562 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -12.903 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -197.353717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.353717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.461873 (E_RNA) where: Base-Base interactions energy: -121.383 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.025 local terms energy: -76.053530 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.620 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -155.974510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.974510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.974510 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.122 local terms energy: -65.054816 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -7.523 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -140.335442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.335442 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.162 local terms energy: -54.891479 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.121 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -122.555146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.555146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.713416 (E_RNA) where: Base-Base interactions energy: -67.609 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.140 local terms energy: -54.964377 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -8.639 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -233.446420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446420 (E_RNA) where: Base-Base interactions energy: -156.383 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.524 local terms energy: -76.539660 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_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: 304 Temperature: 0.950000 Total energy: -218.151626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.151626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.536718 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.005 local terms energy: -81.640106 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -18.327 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -219.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.099367 (E_RNA) where: Base-Base interactions energy: -148.041 where: short stacking energy: -74.695 Base-Backbone interact. energy: 0.534 local terms energy: -71.592555 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -17.834 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -213.930618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.930618 (E_RNA) where: Base-Base interactions energy: -146.740 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.008 local terms energy: -67.181860 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -17.726 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -200.924673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.924673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.924673 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -56.824 Base-Backbone interact. energy: 0.227 local terms energy: -62.379658 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -11.209 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -159.310405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.310405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.319698 (E_RNA) where: Base-Base interactions energy: -93.552 where: short stacking energy: -60.435 Base-Backbone interact. energy: -0.212 local terms energy: -65.556380 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -7.607 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -190.455313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.455313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.455313 (E_RNA) where: Base-Base interactions energy: -116.603 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.273 local terms energy: -73.579796 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -18.552 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -146.843686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.526588 (E_RNA) where: Base-Base interactions energy: -77.211 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.924 local terms energy: -69.391276 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.683 (S_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: 304 Temperature: 1.300000 Total energy: -126.015240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.015240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.288442 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.093 local terms energy: -52.391213 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -8.202 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.411481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.411481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.430259 (E_RNA) where: Base-Base interactions energy: -54.109 where: short stacking energy: -27.089 Base-Backbone interact. energy: -0.168 local terms energy: -56.153339 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -3.359 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: 305 Temperature: 0.900000 Total energy: -233.256434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.256434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.347146 (E_RNA) where: Base-Base interactions energy: -147.477 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.099 local terms energy: -85.771367 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -20.433 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -225.368268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.368268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411677 (E_RNA) where: Base-Base interactions energy: -146.867 where: short stacking energy: -74.815 Base-Backbone interact. energy: -0.020 local terms energy: -78.524499 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -20.126 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: 305 Temperature: 1.000000 Total energy: -216.895942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.175657 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.087 local terms energy: -80.307787 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -222.054468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.054468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.054468 (E_RNA) where: Base-Base interactions energy: -150.988 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.063 local terms energy: -71.003453 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -17.226 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -184.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103585 (E_RNA) where: Base-Base interactions energy: -121.856 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.125 local terms energy: -62.121974 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -6.793 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -191.233785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.233785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.303555 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -51.161 Base-Backbone interact. energy: -0.163 local terms energy: -67.214388 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -9.910 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -173.420097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.420097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420097 (E_RNA) where: Base-Base interactions energy: -108.854 where: short stacking energy: -53.611 Base-Backbone interact. energy: 0.043 local terms energy: -64.609670 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -9.540 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -155.908596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.908596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.924061 (E_RNA) where: Base-Base interactions energy: -96.532 where: short stacking energy: -48.770 Base-Backbone interact. energy: -0.158 local terms energy: -59.234381 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -10.344 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -126.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.419120 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -38.252 Base-Backbone interact. energy: 1.083 local terms energy: -58.278426 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -3.198 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -115.857993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.857993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899111 (E_RNA) where: Base-Base interactions energy: -76.066 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.293 local terms energy: -39.540813 where: bonds (distance) C4'-P energy: -9.803 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -2.462 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: 306 Temperature: 0.900000 Total energy: -220.279953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.279953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.337430 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.093 local terms energy: -76.249733 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -222.067271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.067271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.131779 (E_RNA) where: Base-Base interactions energy: -146.885 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.006 local terms energy: -75.241016 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -22.307 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -204.334553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.334553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.366482 (E_RNA) where: Base-Base interactions energy: -132.322 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.212 local terms energy: -71.833266 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -17.685 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -205.953023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.953023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.109434 (E_RNA) where: Base-Base interactions energy: -134.927 where: short stacking energy: -71.549 Base-Backbone interact. energy: 0.667 local terms energy: -72.849345 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -206.910541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.910541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.910541 (E_RNA) where: Base-Base interactions energy: -142.376 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.067 local terms energy: -64.466799 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: -0.000 (S_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: 306 Temperature: 1.150000 Total energy: -188.876586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.876586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.816463 (E_RNA) where: Base-Base interactions energy: -114.925 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.012 local terms energy: -74.879073 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -144.638024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.638024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.638024 (E_RNA) where: Base-Base interactions energy: -90.716 where: short stacking energy: -45.206 Base-Backbone interact. energy: 0.304 local terms energy: -54.225348 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -2.329 tors. eta vs tors. theta energy: -12.638 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -150.706040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.706040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.706423 (E_RNA) where: Base-Base interactions energy: -85.570 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.025 local terms energy: -65.111284 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -10.206 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -143.048317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.048317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.048317 (E_RNA) where: Base-Base interactions energy: -86.456 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.323 local terms energy: -56.269486 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -9.171 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -114.419301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527215 (E_RNA) where: Base-Base interactions energy: -67.791 where: short stacking energy: -36.709 Base-Backbone interact. energy: -0.379 local terms energy: -46.357672 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -2.591 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -237.692262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.692262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.692262 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.064 local terms energy: -77.027831 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -18.523 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -227.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.806892 (E_RNA) where: Base-Base interactions energy: -159.970 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.009 local terms energy: -67.827280 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -17.173 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -209.196027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.299223 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -60.284 Base-Backbone interact. energy: -0.052 local terms energy: -69.765103 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -218.243063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.243063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417513 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -71.533 Base-Backbone interact. energy: -0.035 local terms energy: -76.510387 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -185.123184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.123184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.577200 (E_RNA) where: Base-Base interactions energy: -117.480 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.099 local terms energy: -68.997844 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -169.272799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.272799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290033 (E_RNA) where: Base-Base interactions energy: -108.986 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.094 local terms energy: -60.210189 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -12.525 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -133.213417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.213417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.226177 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -41.830 Base-Backbone interact. energy: -0.311 local terms energy: -49.936649 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -3.350 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -157.181701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.181701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.208796 (E_RNA) where: Base-Base interactions energy: -91.238 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.134 local terms energy: -65.836929 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -18.715 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -118.770047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.770047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982536 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.264 local terms energy: -48.632495 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -2.777 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -121.298619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.298619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524645 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -44.448 Base-Backbone interact. energy: -0.317 local terms energy: -54.480523 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -5.146 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -227.640695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.640695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.640695 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.120 local terms energy: -78.746098 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -24.070 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -236.593628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.593628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.638685 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.004 local terms energy: -84.891220 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -23.077 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: 308 Temperature: 1.000000 Total energy: -225.440730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.635610 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.119 local terms energy: -71.058610 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -22.779 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: 308 Temperature: 1.050000 Total energy: -198.665520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.665520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690965 (E_RNA) where: Base-Base interactions energy: -127.738 where: short stacking energy: -58.412 Base-Backbone interact. energy: -0.172 local terms energy: -70.781088 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -14.946 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -207.934302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.934302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.029133 (E_RNA) where: Base-Base interactions energy: -135.499 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.135 local terms energy: -72.395096 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -16.475 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -168.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.705791 (E_RNA) where: Base-Base interactions energy: -101.563 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.111 local terms energy: -67.031727 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: -0.000 (S_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: 308 Temperature: 1.200000 Total energy: -120.967130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.967130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975503 (E_RNA) where: Base-Base interactions energy: -59.599 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.762 local terms energy: -60.614865 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.471 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: 308 Temperature: 1.250000 Total energy: -150.849712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.849712 (E_RNA) where: Base-Base interactions energy: -90.976 where: short stacking energy: -39.628 Base-Backbone interact. energy: -0.608 local terms energy: -59.265538 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -10.366 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -129.774527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.774527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.774527 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.121 local terms energy: -56.444033 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -126.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.175836 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.729 local terms energy: -55.308788 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -235.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.256158 (E_RNA) where: Base-Base interactions energy: -152.672 where: short stacking energy: -73.345 Base-Backbone interact. energy: 0.664 local terms energy: -83.248138 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -21.070 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -228.320005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.320005 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.001 local terms energy: -80.441494 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -23.306 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -217.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.009583 (E_RNA) where: Base-Base interactions energy: -138.902 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.003 local terms energy: -78.104273 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -21.518 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -195.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.954028 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.874 local terms energy: -61.380377 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -9.375 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -197.504531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.504531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.534748 (E_RNA) where: Base-Base interactions energy: -122.309 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.073 local terms energy: -75.152397 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -17.401 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -173.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.269121 (E_RNA) where: Base-Base interactions energy: -106.300 where: short stacking energy: -49.512 Base-Backbone interact. energy: -0.706 local terms energy: -66.262756 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -13.742 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: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -145.417604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.417604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.417604 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.490 local terms energy: -58.141078 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_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: 309 Temperature: 1.250000 Total energy: -132.273144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.273144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.317632 (E_RNA) where: Base-Base interactions energy: -76.271 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.461 local terms energy: -55.584805 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -7.573 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: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -137.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.012245 (E_RNA) where: Base-Base interactions energy: -81.401 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.113 local terms energy: -56.497446 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -10.143 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -139.134065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.179497 (E_RNA) where: Base-Base interactions energy: -78.011 where: short stacking energy: -41.650 Base-Backbone interact. energy: 0.204 local terms energy: -61.372309 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -12.368 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -237.981861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024410 (E_RNA) where: Base-Base interactions energy: -156.069 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.018 local terms energy: -81.937598 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -23.168 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -229.142181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.142181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.142181 (E_RNA) where: Base-Base interactions energy: -153.051 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.005 local terms energy: -76.086209 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -214.575188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.575188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.618036 (E_RNA) where: Base-Base interactions energy: -136.133 where: short stacking energy: -58.419 Base-Backbone interact. energy: 0.282 local terms energy: -78.767394 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -18.717 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -204.773033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.793939 (E_RNA) where: Base-Base interactions energy: -135.872 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.416 local terms energy: -68.506017 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -9.236 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -179.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.044087 (E_RNA) where: Base-Base interactions energy: -107.006 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.091 local terms energy: -71.947163 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -15.802 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: 310 Temperature: 1.150000 Total energy: -158.346751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.346751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.548091 (E_RNA) where: Base-Base interactions energy: -89.340 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.357 local terms energy: -68.851089 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -10.766 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -138.193754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.306914 (E_RNA) where: Base-Base interactions energy: -81.260 where: short stacking energy: -39.249 Base-Backbone interact. energy: -0.333 local terms energy: -56.713587 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.073 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -139.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.780992 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -39.815 Base-Backbone interact. energy: -0.195 local terms energy: -54.170081 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -11.294 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -130.463722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.463722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477932 (E_RNA) where: Base-Base interactions energy: -78.497 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.220 local terms energy: -51.760516 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -5.746 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -138.057244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.057244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.057244 (E_RNA) where: Base-Base interactions energy: -94.969 where: short stacking energy: -40.717 Base-Backbone interact. energy: 1.909 local terms energy: -44.997189 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -4.233 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -5.584 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -230.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.489098 (E_RNA) where: Base-Base interactions energy: -143.813 where: short stacking energy: -72.808 Base-Backbone interact. energy: -0.004 local terms energy: -86.672702 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -22.327 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -220.775025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.844388 (E_RNA) where: Base-Base interactions energy: -142.655 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.161 local terms energy: -78.027846 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -18.313 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -215.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449292 (E_RNA) where: Base-Base interactions energy: -145.258 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.252 local terms energy: -69.939334 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -16.721 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -208.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.229171 (E_RNA) where: Base-Base interactions energy: -128.275 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.085 local terms energy: -79.869126 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -17.133 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -167.755794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.755794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.826264 (E_RNA) where: Base-Base interactions energy: -88.793 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.346 local terms energy: -78.687026 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.104 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -174.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.340133 (E_RNA) where: Base-Base interactions energy: -118.892 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.020 local terms energy: -55.428169 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -3.852 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -17.152 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -140.952594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.952594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.110599 (E_RNA) where: Base-Base interactions energy: -87.744 where: short stacking energy: -32.736 Base-Backbone interact. energy: -0.423 local terms energy: -52.943095 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -0.763 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -139.960144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.960144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.106833 (E_RNA) where: Base-Base interactions energy: -78.009 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.248 local terms energy: -61.850025 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -114.119388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.119388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.277366 (E_RNA) where: Base-Base interactions energy: -65.430 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.245 local terms energy: -48.602827 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: 1.309 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -123.248136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.248136 (E_RNA) where: Base-Base interactions energy: -75.461 where: short stacking energy: -39.077 Base-Backbone interact. energy: 0.400 local terms energy: -48.187014 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 0.900000 Total energy: -233.015109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.015109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.015566 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.189 local terms energy: -79.210912 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -21.433 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -218.012703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.021306 (E_RNA) where: Base-Base interactions energy: -137.000 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.240 local terms energy: -80.780598 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -18.529 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -215.678655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.678655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.678655 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.001 local terms energy: -73.437398 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -221.396978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.396978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.420480 (E_RNA) where: Base-Base interactions energy: -146.514 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.014 local terms energy: -74.892059 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -22.535 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -169.777951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.777951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.831970 (E_RNA) where: Base-Base interactions energy: -108.022 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.142 local terms energy: -61.668132 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -14.592 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -152.934201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.934201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.960197 (E_RNA) where: Base-Base interactions energy: -95.761 where: short stacking energy: -49.239 Base-Backbone interact. energy: -0.460 local terms energy: -56.739129 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -9.769 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -132.658654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.658654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.698454 (E_RNA) where: Base-Base interactions energy: -70.198 where: short stacking energy: -36.857 Base-Backbone interact. energy: 0.038 local terms energy: -62.538439 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -7.727 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -136.313707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.313707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.313707 (E_RNA) where: Base-Base interactions energy: -89.772 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.718 local terms energy: -45.824486 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: -0.000 (S_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: 312 Temperature: 1.300000 Total energy: -132.423315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.423315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.423315 (E_RNA) where: Base-Base interactions energy: -71.660 where: short stacking energy: -37.623 Base-Backbone interact. energy: -0.112 local terms energy: -60.651375 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -5.986 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -124.452348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.452348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524504 (E_RNA) where: Base-Base interactions energy: -77.500 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.280 local terms energy: -46.744400 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -8.713 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -1.311 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -238.195831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.195831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.287336 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.626 local terms energy: -80.736947 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -20.655 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -213.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796190 (E_RNA) where: Base-Base interactions energy: -148.057 where: short stacking energy: -54.805 Base-Backbone interact. energy: -0.364 local terms energy: -65.375461 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -12.383 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -221.252203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.252203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272846 (E_RNA) where: Base-Base interactions energy: -142.465 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.203 local terms energy: -78.603940 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -20.530 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -206.666107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.666107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.101181 (E_RNA) where: Base-Base interactions energy: -137.508 where: short stacking energy: -70.767 Base-Backbone interact. energy: 0.440 local terms energy: -70.032331 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -18.912 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -169.814438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.814438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.814438 (E_RNA) where: Base-Base interactions energy: -100.199 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.434 local terms energy: -69.181171 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -13.625 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -155.950267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.950267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.131143 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.005 local terms energy: -59.409253 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -8.432 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -170.978657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.999149 (E_RNA) where: Base-Base interactions energy: -106.031 where: short stacking energy: -53.346 Base-Backbone interact. energy: -0.028 local terms energy: -64.940280 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -12.661 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -120.555382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.555382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.724808 (E_RNA) where: Base-Base interactions energy: -61.845 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.286 local terms energy: -58.594165 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -6.296 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -127.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.659242 (E_RNA) where: Base-Base interactions energy: -74.086 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.601 local terms energy: -52.972164 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -3.007 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -117.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.290176 (E_RNA) where: Base-Base interactions energy: -61.656 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.103 local terms energy: -55.531979 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -5.902 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -4.510 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -230.736560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.736560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.739699 (E_RNA) where: Base-Base interactions energy: -162.734 where: short stacking energy: -71.306 Base-Backbone interact. energy: -0.774 local terms energy: -67.231881 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -16.666 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -215.770514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.803557 (E_RNA) where: Base-Base interactions energy: -144.309 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.107 local terms energy: -71.386958 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -16.582 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -220.243596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.243596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.243596 (E_RNA) where: Base-Base interactions energy: -143.174 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.206 local terms energy: -76.864205 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -18.494 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -210.239606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400215 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.150 local terms energy: -73.398834 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -19.497 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -159.340339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.340339 (E_RNA) where: Base-Base interactions energy: -96.981 where: short stacking energy: -55.000 Base-Backbone interact. energy: 0.023 local terms energy: -62.382664 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -7.804 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -159.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.697768 (E_RNA) where: Base-Base interactions energy: -104.646 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.144 local terms energy: -54.906877 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -142.175004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.175004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.175004 (E_RNA) where: Base-Base interactions energy: -87.390 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.391 local terms energy: -54.393789 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -0.123 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -138.021858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.021858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759241 (E_RNA) where: Base-Base interactions energy: -80.015 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.156 local terms energy: -58.588054 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -135.176155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.176155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.198099 (E_RNA) where: Base-Base interactions energy: -75.366 where: short stacking energy: -42.435 Base-Backbone interact. energy: -0.421 local terms energy: -59.411186 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -7.454 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -122.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.339994 (E_RNA) where: Base-Base interactions energy: -64.842 where: short stacking energy: -42.681 Base-Backbone interact. energy: -0.016 local terms energy: -57.482648 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -6.397 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -238.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.596680 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -77.656 Base-Backbone interact. energy: -0.027 local terms energy: -75.478607 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -19.479 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -223.609459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.609459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.645426 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -64.371 Base-Backbone interact. energy: 0.052 local terms energy: -66.248555 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: -14.534 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -220.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116815 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -68.769 Base-Backbone interact. energy: 1.669 local terms energy: -76.941528 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -20.115 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -210.855271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.873065 (E_RNA) where: Base-Base interactions energy: -138.426 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.005 local terms energy: -72.441189 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -20.547 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: 315 Temperature: 1.100000 Total energy: -171.472593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.472593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.472593 (E_RNA) where: Base-Base interactions energy: -104.465 where: short stacking energy: -60.114 Base-Backbone interact. energy: 0.101 local terms energy: -67.108665 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -156.506567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.523940 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -45.169 Base-Backbone interact. energy: -1.163 local terms energy: -61.029827 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -9.519 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -148.279220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.300503 (E_RNA) where: Base-Base interactions energy: -90.062 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.176 local terms energy: -58.061956 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -8.412 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -128.759317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.759317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.759317 (E_RNA) where: Base-Base interactions energy: -64.305 where: short stacking energy: -34.113 Base-Backbone interact. energy: 1.375 local terms energy: -65.829392 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -112.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.622972 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.475 local terms energy: -52.870728 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -2.975 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -107.360197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.360197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.360879 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.712 local terms energy: -49.355067 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: -5.218 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: 316 Temperature: 0.900000 Total energy: -236.458812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.458812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.464322 (E_RNA) where: Base-Base interactions energy: -158.441 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.005 local terms energy: -78.018365 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -21.598 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -219.797440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.797440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.797440 (E_RNA) where: Base-Base interactions energy: -150.926 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.027 local terms energy: -68.844288 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -1.726 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: -0.000 (S_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: 316 Temperature: 1.000000 Total energy: -215.996507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.258997 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.007 local terms energy: -78.848784 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -20.331 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -197.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.249277 (E_RNA) where: Base-Base interactions energy: -121.686 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.142 local terms energy: -76.420763 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -178.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.340952 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.138 local terms energy: -66.702726 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -15.719 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -157.168238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.168238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.209783 (E_RNA) where: Base-Base interactions energy: -85.326 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.408 local terms energy: -71.476192 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -12.639 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -145.021404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.021404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.283122 (E_RNA) where: Base-Base interactions energy: -91.291 where: short stacking energy: -47.822 Base-Backbone interact. energy: 0.002 local terms energy: -53.993855 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -5.371 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -130.269054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.269054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.269054 (E_RNA) where: Base-Base interactions energy: -83.802 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.288 local terms energy: -46.179302 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: 0.122 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -134.793618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.793618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.793618 (E_RNA) where: Base-Base interactions energy: -71.536 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.144 local terms energy: -63.113191 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -7.738 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -124.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.702241 (E_RNA) where: Base-Base interactions energy: -85.166 where: short stacking energy: -42.073 Base-Backbone interact. energy: -0.137 local terms energy: -40.398477 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -233.148751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.148751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.195891 (E_RNA) where: Base-Base interactions energy: -154.312 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.019 local terms energy: -78.865446 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -223.492649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.492649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.523471 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -66.354 Base-Backbone interact. energy: -1.137 local terms energy: -78.106858 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -19.674 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: 317 Temperature: 1.000000 Total energy: -220.180774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.180774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226972 (E_RNA) where: Base-Base interactions energy: -143.263 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.036 local terms energy: -76.928120 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -19.643 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: 317 Temperature: 1.050000 Total energy: -195.649961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.649961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.654501 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -63.464 Base-Backbone interact. energy: 0.076 local terms energy: -63.190765 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -8.391 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -19.840 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: 317 Temperature: 1.100000 Total energy: -204.164052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.164052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.164052 (E_RNA) where: Base-Base interactions energy: -133.533 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.068 local terms energy: -70.563089 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: -0.000 (S_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: 317 Temperature: 1.150000 Total energy: -176.146228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.146228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.168900 (E_RNA) where: Base-Base interactions energy: -115.238 where: short stacking energy: -47.173 Base-Backbone interact. energy: -0.287 local terms energy: -60.643641 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -7.197 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -157.336983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.336983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554341 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -49.430 Base-Backbone interact. energy: -1.171 local terms energy: -53.989242 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -136.040241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.040241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.040241 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.057 local terms energy: -50.875935 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -119.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.423759 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.371 local terms energy: -49.128098 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -122.045874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.055494 (E_RNA) where: Base-Base interactions energy: -73.129 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.360 local terms energy: -48.567018 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -9.649 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: 0.674 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -230.098531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.098531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.221205 (E_RNA) where: Base-Base interactions energy: -158.110 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.096 local terms energy: -72.015352 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.672 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -230.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.538629 (E_RNA) where: Base-Base interactions energy: -162.234 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.144 local terms energy: -68.160482 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -13.812 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -228.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.020843 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.285 local terms energy: -70.925930 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -188.472765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.472765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.481467 (E_RNA) where: Base-Base interactions energy: -112.270 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.024 local terms energy: -76.187097 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -17.660 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -203.114570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.114570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.841905 (E_RNA) where: Base-Base interactions energy: -130.660 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.048 local terms energy: -73.134667 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -172.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.126710 (E_RNA) where: Base-Base interactions energy: -109.308 where: short stacking energy: -52.786 Base-Backbone interact. energy: 0.438 local terms energy: -63.256697 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -14.110 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -143.431127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.431127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.476889 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.093 local terms energy: -56.004147 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -10.396 flat angles C4'-P-C4' energy: -7.271 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -12.367 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -116.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.333120 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -39.459 Base-Backbone interact. energy: -0.344 local terms energy: -52.804519 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -2.480 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: 318 Temperature: 1.300000 Total energy: -123.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.220054 (E_RNA) where: Base-Base interactions energy: -70.547 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.034 local terms energy: -53.639094 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -5.116 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -124.239703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.239703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.574128 (E_RNA) where: Base-Base interactions energy: -74.342 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.206 local terms energy: -50.025433 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -238.658338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.722116 (E_RNA) where: Base-Base interactions energy: -156.037 where: short stacking energy: -74.471 Base-Backbone interact. energy: -0.048 local terms energy: -82.636629 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -22.686 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -222.840592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840592 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.001 local terms energy: -83.721643 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -20.668 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -217.473886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479481 (E_RNA) where: Base-Base interactions energy: -141.407 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.139 local terms energy: -75.932802 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -17.992 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -212.464388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.742602 (E_RNA) where: Base-Base interactions energy: -132.984 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.015 local terms energy: -79.744173 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -174.973342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.973342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.016625 (E_RNA) where: Base-Base interactions energy: -103.483 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.348 local terms energy: -71.185945 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -14.242 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -165.911688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.911688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.970217 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.176 local terms energy: -48.588508 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -3.244 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -168.651258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.651258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.774551 (E_RNA) where: Base-Base interactions energy: -106.052 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.266 local terms energy: -62.456941 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.509 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -139.190911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.190911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190911 (E_RNA) where: Base-Base interactions energy: -85.287 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.055 local terms energy: -53.849024 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -4.938 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -121.190492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.190492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.741129 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.043 local terms energy: -57.279831 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -143.217787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.217787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.224298 (E_RNA) where: Base-Base interactions energy: -85.434 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.101 local terms energy: -57.688863 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -10.363 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: 320 Temperature: 0.900000 Total energy: -238.764578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.764578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.766817 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -75.876 Base-Backbone interact. energy: 0.740 local terms energy: -79.406600 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.326 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -235.884228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.884228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.884228 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -79.268 Base-Backbone interact. energy: -0.362 local terms energy: -75.394154 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -216.901421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.901421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.965221 (E_RNA) where: Base-Base interactions energy: -133.862 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.291 local terms energy: -83.812221 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -224.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.359329 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.095 local terms energy: -71.633006 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -15.716 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -167.069285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.069285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.069285 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.310 local terms energy: -64.873215 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -8.452 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -146.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.703645 (E_RNA) where: Base-Base interactions energy: -81.082 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.144 local terms energy: -65.478135 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -13.758 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -189.729675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.729675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.877753 (E_RNA) where: Base-Base interactions energy: -109.634 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.051 local terms energy: -80.192723 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -20.184 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -153.913597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.913597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.971381 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -45.402 Base-Backbone interact. energy: -0.034 local terms energy: -68.061206 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -11.766 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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -141.487143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.487143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.719473 (E_RNA) where: Base-Base interactions energy: -81.019 where: short stacking energy: -44.840 Base-Backbone interact. energy: -0.294 local terms energy: -60.406968 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -4.605 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -127.092144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.092144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.092144 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -39.369 Base-Backbone interact. energy: -0.157 local terms energy: -58.351636 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: -0.000 (S_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: 321 Temperature: 0.900000 Total energy: -234.721707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.721707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.753466 (E_RNA) where: Base-Base interactions energy: -150.937 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.106 local terms energy: -83.710994 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.498 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -228.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.538029 (E_RNA) where: Base-Base interactions energy: -149.831 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.002 local terms energy: -78.705108 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -18.660 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -228.313019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.313019 (E_RNA) where: Base-Base interactions energy: -157.668 where: short stacking energy: -70.685 Base-Backbone interact. energy: 0.155 local terms energy: -70.800686 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -20.125 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -210.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.725832 (E_RNA) where: Base-Base interactions energy: -147.425 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.703 local terms energy: -62.597656 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -14.558 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -176.990108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.990108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.009754 (E_RNA) where: Base-Base interactions energy: -111.427 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.126 local terms energy: -65.457273 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.510 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -193.342060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.346504 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.080 local terms energy: -64.823613 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -10.791 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -138.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.779208 (E_RNA) where: Base-Base interactions energy: -87.354 where: short stacking energy: -48.780 Base-Backbone interact. energy: -0.067 local terms energy: -51.358387 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -10.368 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -140.370074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.370074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.381830 (E_RNA) where: Base-Base interactions energy: -85.221 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.168 local terms energy: -54.992381 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -5.207 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: 321 Temperature: 1.300000 Total energy: -128.202946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.202946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.349156 (E_RNA) where: Base-Base interactions energy: -71.473 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.069 local terms energy: -56.806310 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -7.305 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -112.080157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.080157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.080157 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.178 local terms energy: -48.744795 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -9.775 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: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -224.663750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.663750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.330442 (E_RNA) where: Base-Base interactions energy: -144.989 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.174 local terms energy: -81.167650 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -224.269380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.269380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.295845 (E_RNA) where: Base-Base interactions energy: -141.389 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.083 local terms energy: -82.824157 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -19.206 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -218.866446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.866446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.999907 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -61.185 Base-Backbone interact. energy: -0.510 local terms energy: -72.420979 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -213.096872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.096872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735020 (E_RNA) where: Base-Base interactions energy: -125.811 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.019 local terms energy: -87.904563 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -22.323 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -207.814805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.814805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817435 (E_RNA) where: Base-Base interactions energy: -131.385 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.002 local terms energy: -76.430539 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -17.779 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -150.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.711254 (E_RNA) where: Base-Base interactions energy: -79.471 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.644 local terms energy: -70.595705 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -10.536 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -157.225623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.225623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.225623 (E_RNA) where: Base-Base interactions energy: -95.508 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.903 local terms energy: -60.814228 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -138.706300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.706300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.735155 (E_RNA) where: Base-Base interactions energy: -76.917 where: short stacking energy: -41.590 Base-Backbone interact. energy: 2.315 local terms energy: -64.133076 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -9.175 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: 322 Temperature: 1.300000 Total energy: -137.093111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.093111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.093111 (E_RNA) where: Base-Base interactions energy: -73.984 where: short stacking energy: -47.222 Base-Backbone interact. energy: -0.015 local terms energy: -63.094527 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -12.067 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: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -107.972613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.972613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.992419 (E_RNA) where: Base-Base interactions energy: -61.641 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.102 local terms energy: -46.250073 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -3.824 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -218.255614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.255614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519005 (E_RNA) where: Base-Base interactions energy: -142.902 where: short stacking energy: -63.710 Base-Backbone interact. energy: 0.449 local terms energy: -77.066481 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -230.049971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.128180 (E_RNA) where: Base-Base interactions energy: -157.436 where: short stacking energy: -74.098 Base-Backbone interact. energy: -0.383 local terms energy: -72.309577 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -16.087 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -216.101991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.101991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199205 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.154 local terms energy: -76.510443 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -17.321 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -217.687526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.687526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.687526 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.039 local terms energy: -78.076935 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_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: 323 Temperature: 1.100000 Total energy: -213.276340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.276340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.306557 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.005 local terms energy: -67.445100 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -18.921 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: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -163.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.843882 (E_RNA) where: Base-Base interactions energy: -98.501 where: short stacking energy: -61.830 Base-Backbone interact. energy: 1.282 local terms energy: -66.624262 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: -0.000 (S_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: 323 Temperature: 1.200000 Total energy: -146.630766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.630766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.672750 (E_RNA) where: Base-Base interactions energy: -91.204 where: short stacking energy: -55.943 Base-Backbone interact. energy: 0.951 local terms energy: -56.419820 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -7.052 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -124.367674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.367674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.367674 (E_RNA) where: Base-Base interactions energy: -71.402 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.795 local terms energy: -52.170824 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -0.027 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -130.236939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.236939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.250893 (E_RNA) where: Base-Base interactions energy: -77.009 where: short stacking energy: -47.414 Base-Backbone interact. energy: 0.368 local terms energy: -53.609894 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -7.155 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -91.070386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017395 (E_RNA) where: Base-Base interactions energy: -43.120 where: short stacking energy: -22.071 Base-Backbone interact. energy: -1.002 local terms energy: -51.895722 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -226.182458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.182458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.230328 (E_RNA) where: Base-Base interactions energy: -147.216 where: short stacking energy: -66.201 Base-Backbone interact. energy: -1.227 local terms energy: -77.787553 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -15.995 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -225.413724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.470836 (E_RNA) where: Base-Base interactions energy: -149.121 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.000 local terms energy: -77.349418 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -215.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.494188 (E_RNA) where: Base-Base interactions energy: -146.129 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.092 local terms energy: -69.273503 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -18.832 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -218.768744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.768744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.768744 (E_RNA) where: Base-Base interactions energy: -140.912 where: short stacking energy: -67.219 Base-Backbone interact. energy: -0.002 local terms energy: -77.854693 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -20.648 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -203.417088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.417088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.417088 (E_RNA) where: Base-Base interactions energy: -131.936 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.024 local terms energy: -71.456346 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -19.182 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -175.502012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.502012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.527786 (E_RNA) where: Base-Base interactions energy: -110.559 where: short stacking energy: -66.942 Base-Backbone interact. energy: -0.024 local terms energy: -64.944667 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -17.101 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -159.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.786141 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.105 local terms energy: -56.439017 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -14.989 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: 324 Temperature: 1.250000 Total energy: -137.034335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.034335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.034335 (E_RNA) where: Base-Base interactions energy: -82.294 where: short stacking energy: -31.802 Base-Backbone interact. energy: -0.788 local terms energy: -53.952496 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -134.065220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.065220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.315053 (E_RNA) where: Base-Base interactions energy: -81.137 where: short stacking energy: -40.916 Base-Backbone interact. energy: -0.042 local terms energy: -53.136611 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -6.975 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: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -110.484672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.484672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.484672 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -28.367 Base-Backbone interact. energy: -0.146 local terms energy: -48.317510 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -0.023 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -241.552119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.552119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.552119 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -75.468 Base-Backbone interact. energy: 0.004 local terms energy: -73.852248 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -16.702 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -229.873189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.970559 (E_RNA) where: Base-Base interactions energy: -145.472 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.052 local terms energy: -84.446850 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -21.913 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -216.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.923558 (E_RNA) where: Base-Base interactions energy: -136.445 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.152 local terms energy: -81.325977 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -24.372 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -208.937351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.937351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.942336 (E_RNA) where: Base-Base interactions energy: -139.784 where: short stacking energy: -63.722 Base-Backbone interact. energy: -0.123 local terms energy: -69.035420 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -19.486 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -194.562581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.562581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.797219 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.032 local terms energy: -70.679529 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -17.633 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -134.616337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.616337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.077872 (E_RNA) where: Base-Base interactions energy: -74.829 where: short stacking energy: -41.223 Base-Backbone interact. energy: 0.071 local terms energy: -60.319729 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -10.906 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -151.547934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658373 (E_RNA) where: Base-Base interactions energy: -92.835 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.002 local terms energy: -58.821490 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -12.070 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -144.703005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.703005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.715394 (E_RNA) where: Base-Base interactions energy: -81.442 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.105 local terms energy: -63.168609 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -6.474 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: 325 Temperature: 1.300000 Total energy: -143.053716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.189023 (E_RNA) where: Base-Base interactions energy: -88.962 where: short stacking energy: -42.866 Base-Backbone interact. energy: 0.810 local terms energy: -55.037132 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.657 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -129.512079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.611770 (E_RNA) where: Base-Base interactions energy: -75.438 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.247 local terms energy: -53.926845 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -7.631 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -238.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.729638 (E_RNA) where: Base-Base interactions energy: -159.105 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.093 local terms energy: -79.531275 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -20.727 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: 326 Temperature: 0.950000 Total energy: -231.612071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612071 (E_RNA) where: Base-Base interactions energy: -156.855 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.043 local terms energy: -74.714102 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -15.433 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -206.037188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.037188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.037188 (E_RNA) where: Base-Base interactions energy: -129.295 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.085 local terms energy: -76.657507 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -15.224 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -224.611932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.611932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622946 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.073 local terms energy: -74.700708 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -19.580 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: 326 Temperature: 1.100000 Total energy: -205.359725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.426466 (E_RNA) where: Base-Base interactions energy: -138.836 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.023 local terms energy: -66.567599 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -17.241 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -139.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.937232 (E_RNA) where: Base-Base interactions energy: -80.480 where: short stacking energy: -46.413 Base-Backbone interact. energy: -0.026 local terms energy: -59.430615 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -10.455 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -155.077824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154872 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.086 local terms energy: -53.180760 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -8.597 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -160.027047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.027047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.069748 (E_RNA) where: Base-Base interactions energy: -95.489 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.847 local terms energy: -63.733961 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -135.416133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.416133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.321170 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -43.189 Base-Backbone interact. energy: 0.696 local terms energy: -56.035419 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -127.900678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.900678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.926891 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.394 local terms energy: -48.915885 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -4.619 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -235.752402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.752402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.894426 (E_RNA) where: Base-Base interactions energy: -159.263 where: short stacking energy: -73.595 Base-Backbone interact. energy: -0.062 local terms energy: -76.569890 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -19.442 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -233.002725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.002725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.005805 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.060 local terms energy: -70.895843 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -18.420 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -219.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.702739 (E_RNA) where: Base-Base interactions energy: -146.086 where: short stacking energy: -72.066 Base-Backbone interact. energy: 0.225 local terms energy: -73.841718 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -19.852 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -209.578236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.578236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582327 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -59.784 Base-Backbone interact. energy: -0.293 local terms energy: -70.360410 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -18.137 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -209.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.752473 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.003 local terms energy: -75.994808 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -20.791 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -161.042465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.042465 (E_RNA) where: Base-Base interactions energy: -102.948 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.058 local terms energy: -58.036821 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: -0.000 (S_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: 327 Temperature: 1.200000 Total energy: -144.625245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.625245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.855672 (E_RNA) where: Base-Base interactions energy: -85.084 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.253 local terms energy: -59.518252 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -4.425 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: 327 Temperature: 1.250000 Total energy: -141.891391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.891391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.178373 (E_RNA) where: Base-Base interactions energy: -77.064 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.224 local terms energy: -65.890288 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -133.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.928171 (E_RNA) where: Base-Base interactions energy: -77.399 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.035 local terms energy: -56.494542 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -10.000 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -115.145134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.145134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.145134 (E_RNA) where: Base-Base interactions energy: -76.812 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.118 local terms energy: -38.215005 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -6.964 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: -0.000 (S_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: 328 Temperature: 0.900000 Total energy: -235.937527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.937527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.937527 (E_RNA) where: Base-Base interactions energy: -162.063 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.120 local terms energy: -73.755258 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -15.544 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: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -225.384763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.384763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.384763 (E_RNA) where: Base-Base interactions energy: -151.575 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.021 local terms energy: -73.788310 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -20.665 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: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -216.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.935870 (E_RNA) where: Base-Base interactions energy: -148.992 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.080 local terms energy: -67.863377 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -18.252 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: 328 Temperature: 1.050000 Total energy: -216.781517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974961 (E_RNA) where: Base-Base interactions energy: -146.337 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.356 local terms energy: -70.281987 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -18.899 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -170.270696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.270696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.289241 (E_RNA) where: Base-Base interactions energy: -105.268 where: short stacking energy: -58.534 Base-Backbone interact. energy: 0.199 local terms energy: -65.220962 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -15.002 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -210.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.329269 (E_RNA) where: Base-Base interactions energy: -140.580 where: short stacking energy: -61.190 Base-Backbone interact. energy: 0.943 local terms energy: -70.692401 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -16.853 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -152.950105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.950105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.950105 (E_RNA) where: Base-Base interactions energy: -89.477 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.043 local terms energy: -63.429659 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -132.498401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.498401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.595773 (E_RNA) where: Base-Base interactions energy: -80.747 where: short stacking energy: -39.504 Base-Backbone interact. energy: -0.219 local terms energy: -51.630628 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -9.452 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -139.866373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.866373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.937840 (E_RNA) where: Base-Base interactions energy: -82.340 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.353 local terms energy: -57.245150 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -11.836 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -126.993248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.040980 (E_RNA) where: Base-Base interactions energy: -79.053 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.200 local terms energy: -47.788250 where: bonds (distance) C4'-P energy: -5.417 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -3.490 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -217.842294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.843949 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.566 local terms energy: -70.736909 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -16.261 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: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -218.617591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.724618 (E_RNA) where: Base-Base interactions energy: -145.373 where: short stacking energy: -64.050 Base-Backbone interact. energy: -0.327 local terms energy: -73.025019 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -20.857 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -227.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.504517 (E_RNA) where: Base-Base interactions energy: -152.645 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.213 local terms energy: -74.646159 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -22.794 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -226.416457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.416457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464386 (E_RNA) where: Base-Base interactions energy: -153.403 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.100 local terms energy: -72.961781 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.462 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -164.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.644117 (E_RNA) where: Base-Base interactions energy: -94.313 where: short stacking energy: -53.340 Base-Backbone interact. energy: 0.858 local terms energy: -71.188748 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -15.379 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: 329 Temperature: 1.150000 Total energy: -200.161160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.237319 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.005 local terms energy: -71.243463 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -143.939931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.020575 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -44.896 Base-Backbone interact. energy: -0.040 local terms energy: -59.094352 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -8.545 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -143.238484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.238484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.262989 (E_RNA) where: Base-Base interactions energy: -79.958 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.177 local terms energy: -63.128265 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -7.111 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -145.686695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.686695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.686695 (E_RNA) where: Base-Base interactions energy: -84.725 where: short stacking energy: -47.776 Base-Backbone interact. energy: 1.447 local terms energy: -62.408350 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.840571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620629 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.048 local terms energy: -39.944295 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: 0.107 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.780 (S_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: -227.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.862153 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -77.668 Base-Backbone interact. energy: 1.560 local terms energy: -78.292422 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.917 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -220.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.996794 (E_RNA) where: Base-Base interactions energy: -135.237 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.137 local terms energy: -85.622651 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_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: -220.830169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.830169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.830169 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.004 local terms energy: -77.143905 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -19.730 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -213.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.097873 (E_RNA) where: Base-Base interactions energy: -139.029 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.000 local terms energy: -74.068178 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -20.994 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -202.208555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.208555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.231349 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -66.756 Base-Backbone interact. energy: 1.441 local terms energy: -64.122742 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -21.367 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -177.222647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.222647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.223615 (E_RNA) where: Base-Base interactions energy: -113.373 where: short stacking energy: -46.458 Base-Backbone interact. energy: 0.550 local terms energy: -64.400897 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -10.179 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -143.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.705509 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -38.094 Base-Backbone interact. energy: 0.399 local terms energy: -59.383820 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -5.941 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -142.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.216774 (E_RNA) where: Base-Base interactions energy: -79.310 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.075 local terms energy: -62.830914 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -14.457 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -139.381104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.381104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.435733 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.268 local terms energy: -56.579173 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -9.473 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -8.588 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -99.355184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.542569 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.138 local terms energy: -51.384152 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -222.304839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.304839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304839 (E_RNA) where: Base-Base interactions energy: -156.548 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.408 local terms energy: -65.349356 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: -0.000 (S_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: -226.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.356160 (E_RNA) where: Base-Base interactions energy: -145.119 where: short stacking energy: -76.545 Base-Backbone interact. energy: -0.076 local terms energy: -81.160819 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -22.711 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -219.870340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.870340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945572 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.015 local terms energy: -76.720272 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -19.331 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -216.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.794478 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.018 local terms energy: -70.898472 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -5.894 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -199.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972533 (E_RNA) where: Base-Base interactions energy: -139.861 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.304 local terms energy: -59.807676 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -7.212 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -204.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.990552 (E_RNA) where: Base-Base interactions energy: -128.756 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.155 local terms energy: -76.080222 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -16.445 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -142.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.225416 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.694 local terms energy: -46.875174 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -5.757 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -152.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.704459 (E_RNA) where: Base-Base interactions energy: -80.754 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.139 local terms energy: -71.811735 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -8.878 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -141.516302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.516302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.736418 (E_RNA) where: Base-Base interactions energy: -79.256 where: short stacking energy: -45.741 Base-Backbone interact. energy: 0.339 local terms energy: -62.818855 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -11.375 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -113.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.109452 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.165 local terms energy: -44.817802 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -5.569 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -224.769648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.769648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.769648 (E_RNA) where: Base-Base interactions energy: -147.204 where: short stacking energy: -70.741 Base-Backbone interact. energy: -0.053 local terms energy: -77.512721 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -206.179612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.179612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.179612 (E_RNA) where: Base-Base interactions energy: -128.903 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.075 local terms energy: -77.201521 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: -0.000 (S_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: 332 Temperature: 1.000000 Total energy: -215.052523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.052523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.072857 (E_RNA) where: Base-Base interactions energy: -138.941 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.547 local terms energy: -75.584933 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -17.939 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: 332 Temperature: 1.050000 Total energy: -205.554679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.554679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.757514 (E_RNA) where: Base-Base interactions energy: -128.375 where: short stacking energy: -65.616 Base-Backbone interact. energy: -0.003 local terms energy: -77.380061 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -17.692 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -199.118768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.118768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.118768 (E_RNA) where: Base-Base interactions energy: -135.075 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.114 local terms energy: -63.929871 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -14.633 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -189.764446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.764446 (E_RNA) where: Base-Base interactions energy: -131.294 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.952 local terms energy: -57.517819 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -192.804686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.591923 (E_RNA) where: Base-Base interactions energy: -117.849 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.120 local terms energy: -75.622413 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -159.096039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.096039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.129014 (E_RNA) where: Base-Base interactions energy: -110.057 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.208 local terms energy: -48.863820 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -9.879 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -126.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.529296 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.425 local terms energy: -47.707455 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -2.889 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -124.937485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.937485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.937485 (E_RNA) where: Base-Base interactions energy: -67.114 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.855 local terms energy: -56.968733 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -6.043 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: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -230.603671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.603671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.625526 (E_RNA) where: Base-Base interactions energy: -156.079 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.038 local terms energy: -74.507916 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -21.248 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -222.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.720868 (E_RNA) where: Base-Base interactions energy: -149.389 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.003 local terms energy: -73.328366 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -19.734 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -215.268279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.268279 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.059 local terms energy: -71.064319 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: -0.000 (S_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: 333 Temperature: 1.050000 Total energy: -211.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.899081 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.214 local terms energy: -66.264849 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -200.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.461750 (E_RNA) where: Base-Base interactions energy: -129.699 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.037 local terms energy: -70.725796 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -15.864 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -175.410470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.410470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.410470 (E_RNA) where: Base-Base interactions energy: -117.436 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.111 local terms energy: -57.862839 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -9.052 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -156.472851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.472851 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.054 local terms energy: -56.596460 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -12.454 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -151.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.473267 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.222 local terms energy: -65.926279 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -10.314 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: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -141.966065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.966065 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.229 local terms energy: -51.180236 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -10.160 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -130.656457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.656457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.656457 (E_RNA) where: Base-Base interactions energy: -86.489 where: short stacking energy: -34.265 Base-Backbone interact. energy: -0.529 local terms energy: -43.638355 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -7.644 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: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -232.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389177 (E_RNA) where: Base-Base interactions energy: -154.479 where: short stacking energy: -71.315 Base-Backbone interact. energy: -0.048 local terms energy: -77.861582 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -15.010 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -224.266249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.277325 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.111 local terms energy: -74.985755 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -21.737 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -217.982795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.982795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.133603 (E_RNA) where: Base-Base interactions energy: -146.263 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.115 local terms energy: -71.756196 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -15.561 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: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -204.054925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054925 (E_RNA) where: Base-Base interactions energy: -133.955 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.701 local terms energy: -69.398751 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: -0.000 (S_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: 334 Temperature: 1.100000 Total energy: -200.419601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.419601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.419601 (E_RNA) where: Base-Base interactions energy: -132.753 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.398 local terms energy: -67.268519 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -15.322 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -141.647477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.647477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.647477 (E_RNA) where: Base-Base interactions energy: -87.351 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.391 local terms energy: -53.905307 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: -0.000 (S_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: 334 Temperature: 1.200000 Total energy: -146.855145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.855145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.902284 (E_RNA) where: Base-Base interactions energy: -90.295 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.820 local terms energy: -55.787589 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.055 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -152.448415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.448415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.511831 (E_RNA) where: Base-Base interactions energy: -87.343 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.000 local terms energy: -65.168197 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.074 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -132.044938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.044938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159035 (E_RNA) where: Base-Base interactions energy: -74.752 where: short stacking energy: -42.344 Base-Backbone interact. energy: -0.073 local terms energy: -57.333337 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -8.586 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: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -132.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058932 (E_RNA) where: Base-Base interactions energy: -85.685 where: short stacking energy: -29.331 Base-Backbone interact. energy: -1.341 local terms energy: -45.033451 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -237.202022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.202022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209970 (E_RNA) where: Base-Base interactions energy: -158.266 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.000 local terms energy: -78.943393 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -21.898 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -221.595537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.595537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752711 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -64.992 Base-Backbone interact. energy: 0.063 local terms energy: -70.048173 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -14.948 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -220.829464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.829464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.859518 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.015 local terms energy: -75.922541 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -22.818 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -212.678738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.678738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.727038 (E_RNA) where: Base-Base interactions energy: -139.586 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.075 local terms energy: -73.066349 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -14.940 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: 335 Temperature: 1.100000 Total energy: -207.810975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.880975 (E_RNA) where: Base-Base interactions energy: -140.169 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.017 local terms energy: -67.694849 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.459 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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -135.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.576252 (E_RNA) where: Base-Base interactions energy: -77.076 where: short stacking energy: -44.964 Base-Backbone interact. energy: -0.191 local terms energy: -58.309976 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -6.960 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -132.484879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.484879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.497403 (E_RNA) where: Base-Base interactions energy: -81.970 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.175 local terms energy: -50.352413 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -5.720 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -147.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.317545 (E_RNA) where: Base-Base interactions energy: -90.104 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.322 local terms energy: -56.891777 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -9.178 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -123.886176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886176 (E_RNA) where: Base-Base interactions energy: -74.971 where: short stacking energy: -39.811 Base-Backbone interact. energy: -0.448 local terms energy: -48.467517 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -123.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.561591 (E_RNA) where: Base-Base interactions energy: -74.373 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.261 local terms energy: -48.927707 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.730 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: 336 Temperature: 0.900000 Total energy: -227.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592968 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.153 local terms energy: -82.041834 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -21.207 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -228.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.448116 (E_RNA) where: Base-Base interactions energy: -155.440 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.130 local terms energy: -72.878621 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -18.742 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -219.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.322318 (E_RNA) where: Base-Base interactions energy: -135.857 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.001 local terms energy: -83.463924 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -20.113 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -217.978901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.989010 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.010 local terms energy: -80.068340 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -18.823 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -208.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.917928 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.567 local terms energy: -67.077981 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -14.473 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -157.457063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.457063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.457063 (E_RNA) where: Base-Base interactions energy: -88.479 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.090 local terms energy: -68.887972 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -15.241 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -140.313708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.313708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.315684 (E_RNA) where: Base-Base interactions energy: -88.052 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.498 local terms energy: -51.765601 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -4.962 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -149.660927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.682800 (E_RNA) where: Base-Base interactions energy: -99.326 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.030 local terms energy: -50.326806 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -9.972 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: 336 Temperature: 1.300000 Total energy: -101.075042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.075042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.075042 (E_RNA) where: Base-Base interactions energy: -64.700 where: short stacking energy: -24.137 Base-Backbone interact. energy: -0.800 local terms energy: -35.574785 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -0.875 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_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: -122.158221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.196964 (E_RNA) where: Base-Base interactions energy: -70.889 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.499 local terms energy: -50.808183 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -6.586 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -228.527375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.527375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754295 (E_RNA) where: Base-Base interactions energy: -145.284 where: short stacking energy: -71.517 Base-Backbone interact. energy: 0.905 local terms energy: -84.375189 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -233.205189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220966 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.032 local terms energy: -74.264757 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -18.602 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -228.965641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.965641 (E_RNA) where: Base-Base interactions energy: -147.091 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.016 local terms energy: -81.857774 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -208.737452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.737452 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.830 local terms energy: -69.405509 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -14.971 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -209.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.685096 (E_RNA) where: Base-Base interactions energy: -137.862 where: short stacking energy: -67.186 Base-Backbone interact. energy: -0.022 local terms energy: -71.800823 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -17.538 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -151.303454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.303454 (E_RNA) where: Base-Base interactions energy: -93.548 where: short stacking energy: -38.173 Base-Backbone interact. energy: -0.745 local terms energy: -57.009902 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -3.233 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -147.481507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.481507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.523577 (E_RNA) where: Base-Base interactions energy: -83.054 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.078 local terms energy: -64.391498 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -14.756 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: 337 Temperature: 1.250000 Total energy: -142.431548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.431548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.893484 (E_RNA) where: Base-Base interactions energy: -87.459 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.136 local terms energy: -55.297909 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -6.044 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -9.719 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -140.492962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.492962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626828 (E_RNA) where: Base-Base interactions energy: -77.691 where: short stacking energy: -41.089 Base-Backbone interact. energy: -0.070 local terms energy: -62.865460 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -3.456 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: 337 Temperature: 1.350000 Total energy: -127.389383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.389383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.402785 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -30.793 Base-Backbone interact. energy: -1.213 local terms energy: -52.980036 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -2.367 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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -232.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.881785 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.033 local terms energy: -82.050895 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -20.045 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -231.939848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.939848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.946275 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.038 local terms energy: -79.855468 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.117 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -223.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.207031 (E_RNA) where: Base-Base interactions energy: -142.200 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.099 local terms energy: -80.908052 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -23.333 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -206.850680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.850680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.936320 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -61.767 Base-Backbone interact. energy: -0.411 local terms energy: -68.167276 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -18.380 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: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -164.701570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.701570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704081 (E_RNA) where: Base-Base interactions energy: -104.224 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.190 local terms energy: -60.289382 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -10.774 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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -202.370843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.814585 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.092 local terms energy: -76.040502 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -23.129 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -134.065786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.065786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.082362 (E_RNA) where: Base-Base interactions energy: -89.669 where: short stacking energy: -42.800 Base-Backbone interact. energy: 0.230 local terms energy: -44.643821 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -6.137 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -145.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419884 (E_RNA) where: Base-Base interactions energy: -90.183 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.028 local terms energy: -55.208765 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -12.199 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: 338 Temperature: 1.300000 Total energy: -127.280758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.280758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.280758 (E_RNA) where: Base-Base interactions energy: -68.130 where: short stacking energy: -41.362 Base-Backbone interact. energy: -0.159 local terms energy: -58.991688 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -4.872 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -122.485048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.485048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.485048 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -39.045 Base-Backbone interact. energy: -0.344 local terms energy: -57.328885 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_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: 339 Temperature: 0.900000 Total energy: -237.105895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105895 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.047 local terms energy: -80.659443 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.603 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -230.782498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.818315 (E_RNA) where: Base-Base interactions energy: -151.333 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.785 local terms energy: -78.700876 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -23.183 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: 339 Temperature: 1.000000 Total energy: -214.842861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.842861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.855187 (E_RNA) where: Base-Base interactions energy: -138.603 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.002 local terms energy: -76.250184 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -20.009 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: 339 Temperature: 1.050000 Total energy: -212.135026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.135026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135026 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -61.283 Base-Backbone interact. energy: -0.399 local terms energy: -65.982216 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -14.451 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -155.239959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.239959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.333164 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.523 local terms energy: -67.645069 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -10.060 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -190.583618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.583618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.592950 (E_RNA) where: Base-Base interactions energy: -123.915 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.009 local terms energy: -66.669495 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -14.699 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -133.188661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.188661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191000 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -37.127 Base-Backbone interact. energy: -0.289 local terms energy: -51.332693 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -7.169 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: 339 Temperature: 1.250000 Total energy: -136.103837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103837 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -46.416 Base-Backbone interact. energy: 0.707 local terms energy: -64.958688 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.209 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -119.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.079822 (E_RNA) where: Base-Base interactions energy: -62.652 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.239 local terms energy: -56.188400 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -4.824 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: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -127.427448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.432026 (E_RNA) where: Base-Base interactions energy: -67.272 where: short stacking energy: -32.425 Base-Backbone interact. energy: -0.397 local terms energy: -59.763183 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -6.444 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: 340 Temperature: 0.900000 Total energy: -235.129668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.224572 (E_RNA) where: Base-Base interactions energy: -161.093 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.497 local terms energy: -73.634461 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -21.102 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: 340 Temperature: 0.950000 Total energy: -232.420550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.420550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.420550 (E_RNA) where: Base-Base interactions energy: -153.586 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.007 local terms energy: -78.828062 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -217.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.190361 (E_RNA) where: Base-Base interactions energy: -145.939 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.667 local terms energy: -70.583833 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -204.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498384 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -74.552 Base-Backbone interact. energy: -1.057 local terms energy: -67.815700 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: -0.000 (S_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: 340 Temperature: 1.100000 Total energy: -200.075214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.075214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129757 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.257 local terms energy: -72.913503 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -14.652 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -192.012019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012019 (E_RNA) where: Base-Base interactions energy: -116.188 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.031 local terms energy: -75.792166 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -18.812 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -145.094741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.094741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.097789 (E_RNA) where: Base-Base interactions energy: -82.102 where: short stacking energy: -41.620 Base-Backbone interact. energy: 0.318 local terms energy: -63.313884 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -3.970 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -135.956381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.956381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.959509 (E_RNA) where: Base-Base interactions energy: -83.621 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.568 local terms energy: -51.770258 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -2.900 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: 340 Temperature: 1.300000 Total energy: -128.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.418613 (E_RNA) where: Base-Base interactions energy: -70.242 where: short stacking energy: -43.907 Base-Backbone interact. energy: -0.142 local terms energy: -58.035110 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -114.943164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.943164 (E_RNA) where: Base-Base interactions energy: -57.091 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.085 local terms energy: -57.767132 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -2.432 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -223.512284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.512284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.512284 (E_RNA) where: Base-Base interactions energy: -148.340 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.028 local terms energy: -75.143511 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -218.703679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.703679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.703679 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.645 local terms energy: -71.297734 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -12.533 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: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -229.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865064 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -74.629 Base-Backbone interact. energy: -0.016 local terms energy: -77.012694 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 1.050000 Total energy: -227.803354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.825391 (E_RNA) where: Base-Base interactions energy: -158.096 where: short stacking energy: -76.249 Base-Backbone interact. energy: -0.047 local terms energy: -69.682384 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -19.180 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -156.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.514534 (E_RNA) where: Base-Base interactions energy: -96.580 where: short stacking energy: -45.665 Base-Backbone interact. energy: -0.088 local terms energy: -59.846390 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -6.033 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -159.864896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.864896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864896 (E_RNA) where: Base-Base interactions energy: -107.167 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.104 local terms energy: -52.593597 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -146.714882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.714882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.787299 (E_RNA) where: Base-Base interactions energy: -87.853 where: short stacking energy: -39.294 Base-Backbone interact. energy: 0.952 local terms energy: -59.885829 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -10.351 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -139.807424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.807424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.832982 (E_RNA) where: Base-Base interactions energy: -79.579 where: short stacking energy: -49.461 Base-Backbone interact. energy: -0.129 local terms energy: -60.125274 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -8.530 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -142.618753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.618753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.702667 (E_RNA) where: Base-Base interactions energy: -84.826 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.356 local terms energy: -57.520732 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.586 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -127.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.678870 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.188 local terms energy: -61.781070 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -5.885 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -237.220480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220480 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.002 local terms energy: -75.677128 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -18.768 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -222.245810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.255547 (E_RNA) where: Base-Base interactions energy: -146.161 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.170 local terms energy: -75.924416 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -19.274 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -225.109789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.149695 (E_RNA) where: Base-Base interactions energy: -140.814 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.316 local terms energy: -84.019773 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -22.615 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: 342 Temperature: 1.050000 Total energy: -197.932104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.932104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.959419 (E_RNA) where: Base-Base interactions energy: -122.157 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.018 local terms energy: -75.784119 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -18.190 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: 342 Temperature: 1.100000 Total energy: -153.736667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.736667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.736667 (E_RNA) where: Base-Base interactions energy: -98.441 where: short stacking energy: -47.394 Base-Backbone interact. energy: -1.203 local terms energy: -54.092054 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_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: 342 Temperature: 1.150000 Total energy: -166.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.223637 (E_RNA) where: Base-Base interactions energy: -102.732 where: short stacking energy: -41.208 Base-Backbone interact. energy: 0.404 local terms energy: -63.895862 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -7.430 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -142.927133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927133 (E_RNA) where: Base-Base interactions energy: -86.745 where: short stacking energy: -40.775 Base-Backbone interact. energy: -0.062 local terms energy: -56.120579 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -7.635 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -148.732672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732672 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.166 local terms energy: -54.228175 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -5.786 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -123.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.809936 (E_RNA) where: Base-Base interactions energy: -77.444 where: short stacking energy: -21.469 Base-Backbone interact. energy: -0.105 local terms energy: -46.261105 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -120.618198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.618198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.659250 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.698 local terms energy: -51.212545 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -5.214 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -244.715929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.715929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.715929 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -66.532 Base-Backbone interact. energy: 0.329 local terms energy: -77.729737 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -19.547 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -215.928482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.928482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.007172 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.011 local terms energy: -74.276264 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -20.120 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: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -229.109750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.122795 (E_RNA) where: Base-Base interactions energy: -147.218 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.092 local terms energy: -81.812871 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -22.623 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: 343 Temperature: 1.050000 Total energy: -217.863306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.863306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873645 (E_RNA) where: Base-Base interactions energy: -150.473 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.039 local terms energy: -67.361015 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -9.608 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -21.578 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: 343 Temperature: 1.100000 Total energy: -167.490679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.490679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.490679 (E_RNA) where: Base-Base interactions energy: -101.563 where: short stacking energy: -47.082 Base-Backbone interact. energy: 1.269 local terms energy: -67.196643 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -9.281 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -197.748683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.748683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.751650 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.001 local terms energy: -71.464265 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -17.751 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -148.684664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.698805 (E_RNA) where: Base-Base interactions energy: -87.473 where: short stacking energy: -45.211 Base-Backbone interact. energy: 0.010 local terms energy: -61.236092 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -11.720 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -128.263743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.263743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.360824 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.801 local terms energy: -58.017223 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -9.416 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -123.919887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.919887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047533 (E_RNA) where: Base-Base interactions energy: -73.510 where: short stacking energy: -33.368 Base-Backbone interact. energy: -0.002 local terms energy: -50.534832 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -1.074 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -131.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.876142 (E_RNA) where: Base-Base interactions energy: -76.049 where: short stacking energy: -39.997 Base-Backbone interact. energy: -0.344 local terms energy: -55.483308 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -6.818 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: 344 Temperature: 0.900000 Total energy: -244.614082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.626363 (E_RNA) where: Base-Base interactions energy: -163.556 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.330 local terms energy: -80.740233 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -17.792 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: 344 Temperature: 0.950000 Total energy: -219.964780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.964780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.994145 (E_RNA) where: Base-Base interactions energy: -137.397 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.203 local terms energy: -82.393626 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -18.669 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -235.587938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.587938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.615359 (E_RNA) where: Base-Base interactions energy: -156.838 where: short stacking energy: -70.957 Base-Backbone interact. energy: -0.006 local terms energy: -78.771902 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -21.474 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -207.975526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.975526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.989503 (E_RNA) where: Base-Base interactions energy: -138.335 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.318 local terms energy: -69.336205 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -14.909 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -200.767465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.767465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.767465 (E_RNA) where: Base-Base interactions energy: -137.336 where: short stacking energy: -66.072 Base-Backbone interact. energy: -0.644 local terms energy: -62.786815 where: bonds (distance) C4'-P energy: -3.720 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -18.067 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -154.363950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.363950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.363950 (E_RNA) where: Base-Base interactions energy: -96.969 where: short stacking energy: -49.984 Base-Backbone interact. energy: -0.478 local terms energy: -56.917554 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -9.758 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -138.718172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718172 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.466 local terms energy: -64.743311 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.231 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -147.361951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.361951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.413487 (E_RNA) where: Base-Base interactions energy: -88.586 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.196 local terms energy: -58.631198 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -9.905 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -137.286373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.286373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.286373 (E_RNA) where: Base-Base interactions energy: -74.625 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.189 local terms energy: -62.472276 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -2.802 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: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -127.595819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.801654 (E_RNA) where: Base-Base interactions energy: -68.157 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.160 local terms energy: -59.484794 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -5.129 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -236.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.901919 (E_RNA) where: Base-Base interactions energy: -157.542 where: short stacking energy: -68.816 Base-Backbone interact. energy: 0.873 local terms energy: -80.233318 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -17.756 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -232.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.323121 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.387 local terms energy: -74.958693 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -18.805 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -222.602387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.602387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611714 (E_RNA) where: Base-Base interactions energy: -149.642 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.022 local terms energy: -72.946899 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -22.992 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -188.781166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.781166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.799699 (E_RNA) where: Base-Base interactions energy: -123.349 where: short stacking energy: -57.515 Base-Backbone interact. energy: 0.227 local terms energy: -65.677625 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -10.387 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -209.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.979478 (E_RNA) where: Base-Base interactions energy: -130.112 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.125 local terms energy: -79.742587 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -19.531 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -140.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.618446 (E_RNA) where: Base-Base interactions energy: -83.291 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.428 local terms energy: -56.898595 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -9.573 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -158.131642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131642 (E_RNA) where: Base-Base interactions energy: -95.884 where: short stacking energy: -51.948 Base-Backbone interact. energy: -1.357 local terms energy: -60.890742 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -182.886833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.886833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.900543 (E_RNA) where: Base-Base interactions energy: -122.062 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.000 local terms energy: -60.837804 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -0.889 tors. eta vs tors. theta energy: -23.541 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -132.719969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.719969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.719969 (E_RNA) where: Base-Base interactions energy: -83.111 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.565 local terms energy: -49.043879 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -118.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768570 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.230 local terms energy: -50.250015 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -4.493 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -239.377909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919921 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.051 local terms energy: -74.602170 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -233.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.942450 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.006 local terms energy: -84.098497 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -22.812 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -220.309215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.309215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.309215 (E_RNA) where: Base-Base interactions energy: -142.049 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.124 local terms energy: -78.136723 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.576 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -185.160102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.160102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.160102 (E_RNA) where: Base-Base interactions energy: -110.544 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.017 local terms energy: -74.599666 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: -0.000 (S_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: 346 Temperature: 1.100000 Total energy: -208.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.222126 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.228 local terms energy: -61.526111 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.836 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -155.449974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.449974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.486221 (E_RNA) where: Base-Base interactions energy: -89.589 where: short stacking energy: -46.540 Base-Backbone interact. energy: -1.026 local terms energy: -64.870955 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -12.088 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -174.597329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.461268 (E_RNA) where: Base-Base interactions energy: -108.809 where: short stacking energy: -50.535 Base-Backbone interact. energy: -0.640 local terms energy: -66.012574 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.864 (S_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: 346 Temperature: 1.250000 Total energy: -158.494509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.494509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.565444 (E_RNA) where: Base-Base interactions energy: -109.654 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.363 local terms energy: -48.548788 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -9.303 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -121.711202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.711202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784283 (E_RNA) where: Base-Base interactions energy: -75.270 where: short stacking energy: -32.817 Base-Backbone interact. energy: -0.688 local terms energy: -45.826626 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: 0.798 tors. eta vs tors. theta energy: -3.726 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -131.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.407620 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -40.234 Base-Backbone interact. energy: -0.178 local terms energy: -53.361003 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -5.742 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -240.774865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774865 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.004 local terms energy: -81.439822 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -16.464 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -230.040831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051477 (E_RNA) where: Base-Base interactions energy: -154.914 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.010 local terms energy: -75.126979 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -21.907 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -220.996144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.996144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.039469 (E_RNA) where: Base-Base interactions energy: -149.957 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.445 local terms energy: -70.637953 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -20.892 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -216.855164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.855164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916470 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.071 local terms energy: -75.348047 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -19.915 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -198.334158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.334158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357137 (E_RNA) where: Base-Base interactions energy: -130.806 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.000 local terms energy: -67.550416 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -18.631 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: 347 Temperature: 1.150000 Total energy: -161.113778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.113778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.113778 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.242 local terms energy: -62.949962 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -10.526 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -144.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.635836 (E_RNA) where: Base-Base interactions energy: -79.716 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.003 local terms energy: -64.916238 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -11.296 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -179.026884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.026884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.031002 (E_RNA) where: Base-Base interactions energy: -113.595 where: short stacking energy: -41.976 Base-Backbone interact. energy: 0.302 local terms energy: -65.738103 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -13.738 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: 347 Temperature: 1.300000 Total energy: -151.221625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.221625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.221625 (E_RNA) where: Base-Base interactions energy: -92.272 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.109 local terms energy: -58.839972 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -12.058 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -144.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.612154 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -46.829 Base-Backbone interact. energy: -0.084 local terms energy: -55.638910 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -11.172 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -236.758387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.763878 (E_RNA) where: Base-Base interactions energy: -150.959 where: short stacking energy: -72.151 Base-Backbone interact. energy: -0.004 local terms energy: -85.800454 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -23.350 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: 348 Temperature: 0.950000 Total energy: -222.936497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.936497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.120107 (E_RNA) where: Base-Base interactions energy: -152.793 where: short stacking energy: -61.160 Base-Backbone interact. energy: 0.067 local terms energy: -70.393589 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -14.784 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -216.564071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.564071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611291 (E_RNA) where: Base-Base interactions energy: -140.185 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.547 local terms energy: -75.879541 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -21.527 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -212.711909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.712234 (E_RNA) where: Base-Base interactions energy: -136.036 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.089 local terms energy: -76.587131 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.008 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -194.631587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.631587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.661610 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.022 local terms energy: -64.751539 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -14.287 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -166.039732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.039732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.039732 (E_RNA) where: Base-Base interactions energy: -104.491 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.002 local terms energy: -61.547188 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -16.818 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -187.805640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.805640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.974779 (E_RNA) where: Base-Base interactions energy: -115.401 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.001 local terms energy: -72.572838 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -18.382 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -129.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699610 (E_RNA) where: Base-Base interactions energy: -79.585 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.273 local terms energy: -49.841748 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -0.044 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -161.989399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.139684 (E_RNA) where: Base-Base interactions energy: -113.008 where: short stacking energy: -49.074 Base-Backbone interact. energy: -0.249 local terms energy: -48.881885 where: bonds (distance) C4'-P energy: -6.399 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -11.259 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -130.621388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.621388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.649580 (E_RNA) where: Base-Base interactions energy: -77.619 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.116 local terms energy: -52.914036 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -2.513 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: 349 Temperature: 0.900000 Total energy: -234.432930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.432930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.432930 (E_RNA) where: Base-Base interactions energy: -158.753 where: short stacking energy: -69.615 Base-Backbone interact. energy: -0.062 local terms energy: -75.617098 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -238.646944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.646944 (E_RNA) where: Base-Base interactions energy: -159.611 where: short stacking energy: -65.943 Base-Backbone interact. energy: -0.468 local terms energy: -78.567749 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: -0.000 (S_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: 349 Temperature: 1.000000 Total energy: -214.493080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.510937 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -67.911 Base-Backbone interact. energy: 0.146 local terms energy: -72.320859 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -20.996 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -203.987811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.987811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.987811 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.075 local terms energy: -70.835095 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -17.839 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -201.453642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.453642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512327 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.160 local terms energy: -72.668466 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -17.745 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -214.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.566426 (E_RNA) where: Base-Base interactions energy: -140.191 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.031 local terms energy: -74.344417 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.926 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -161.127817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.127817 (E_RNA) where: Base-Base interactions energy: -103.660 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.267 local terms energy: -57.201175 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -6.283 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -144.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.833333 (E_RNA) where: Base-Base interactions energy: -84.850 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.060 local terms energy: -59.923793 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -8.466 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: 349 Temperature: 1.300000 Total energy: -136.356662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.356662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.434590 (E_RNA) where: Base-Base interactions energy: -73.995 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.098 local terms energy: -62.341943 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -10.457 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: 349 Temperature: 1.350000 Total energy: -141.333226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.333226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.694684 (E_RNA) where: Base-Base interactions energy: -78.189 where: short stacking energy: -39.034 Base-Backbone interact. energy: 0.450 local terms energy: -63.956118 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -6.898 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: 350 Temperature: 0.900000 Total energy: -236.076825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.076825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357960 (E_RNA) where: Base-Base interactions energy: -161.955 where: short stacking energy: -69.661 Base-Backbone interact. energy: 0.856 local terms energy: -75.259307 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.489 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -221.435737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.435737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.435737 (E_RNA) where: Base-Base interactions energy: -148.029 where: short stacking energy: -59.020 Base-Backbone interact. energy: -0.645 local terms energy: -72.761489 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: -0.000 (S_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: 350 Temperature: 1.000000 Total energy: -220.585247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.585247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.585247 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -68.111 Base-Backbone interact. energy: 0.316 local terms energy: -74.255367 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -19.526 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -221.332333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.340295 (E_RNA) where: Base-Base interactions energy: -141.000 where: short stacking energy: -76.651 Base-Backbone interact. energy: -0.000 local terms energy: -80.339621 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -25.135 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -202.053306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.193527 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -63.555 Base-Backbone interact. energy: 0.038 local terms energy: -69.542181 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -20.671 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: 350 Temperature: 1.150000 Total energy: -206.167974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.167974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.190327 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.001 local terms energy: -70.292142 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -17.681 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -151.581928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.581928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.581928 (E_RNA) where: Base-Base interactions energy: -87.013 where: short stacking energy: -52.478 Base-Backbone interact. energy: -0.069 local terms energy: -64.500796 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -13.651 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -156.666447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.666447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.926195 (E_RNA) where: Base-Base interactions energy: -90.002 where: short stacking energy: -54.439 Base-Backbone interact. energy: -1.122 local terms energy: -65.802153 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -12.514 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -144.739018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.739018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.764626 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -37.642 Base-Backbone interact. energy: -0.312 local terms energy: -60.162822 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -7.285 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: 350 Temperature: 1.350000 Total energy: -130.865980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.865980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.865980 (E_RNA) where: Base-Base interactions energy: -86.011 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.621 local terms energy: -44.233957 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -7.941 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -3.466 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -233.018888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.018888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028440 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.025 local terms energy: -81.254635 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -18.262 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -228.343352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.343352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.391455 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.005 local terms energy: -81.664311 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -20.716 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -222.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.066775 (E_RNA) where: Base-Base interactions energy: -149.108 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.902 local terms energy: -73.056801 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -20.672 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -207.971689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.971689 (E_RNA) where: Base-Base interactions energy: -137.149 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.218 local terms energy: -70.604893 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -12.605 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -199.900422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.900422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.900422 (E_RNA) where: Base-Base interactions energy: -126.141 where: short stacking energy: -54.330 Base-Backbone interact. energy: -0.093 local terms energy: -73.665685 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -12.183 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -193.361834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.361834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.361834 (E_RNA) where: Base-Base interactions energy: -124.344 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.235 local terms energy: -68.782807 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -17.596 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -147.009434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.009434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.183971 (E_RNA) where: Base-Base interactions energy: -81.699 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.671 local terms energy: -64.814181 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -7.956 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -164.107234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.124047 (E_RNA) where: Base-Base interactions energy: -100.438 where: short stacking energy: -51.335 Base-Backbone interact. energy: -0.179 local terms energy: -63.506797 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -14.576 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -143.335917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.335917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.335917 (E_RNA) where: Base-Base interactions energy: -84.488 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.624 local terms energy: -58.223401 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -5.968 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -137.938361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.938361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.938361 (E_RNA) where: Base-Base interactions energy: -79.937 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.411 local terms energy: -57.590298 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: -0.000 (S_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: -236.235667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.235667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.235667 (E_RNA) where: Base-Base interactions energy: -163.680 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.011 local terms energy: -72.544551 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -218.227192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.431973 (E_RNA) where: Base-Base interactions energy: -145.092 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.103 local terms energy: -73.237227 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -19.591 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -221.240693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.240693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.240693 (E_RNA) where: Base-Base interactions energy: -146.226 where: short stacking energy: -63.804 Base-Backbone interact. energy: -0.047 local terms energy: -74.966900 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.031 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: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -215.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.607559 (E_RNA) where: Base-Base interactions energy: -140.463 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.282 local terms energy: -74.862349 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -18.383 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -200.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.295708 (E_RNA) where: Base-Base interactions energy: -125.556 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.082 local terms energy: -74.656947 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -18.827 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -202.299181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.299181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.299181 (E_RNA) where: Base-Base interactions energy: -124.157 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.004 local terms energy: -78.137880 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -20.953 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -160.417827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.417827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.417827 (E_RNA) where: Base-Base interactions energy: -100.285 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.330 local terms energy: -59.803083 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -6.006 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -187.226148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.272686 (E_RNA) where: Base-Base interactions energy: -122.833 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.015 local terms energy: -64.423885 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -17.217 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -136.418662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.366056 (E_RNA) where: Base-Base interactions energy: -79.418 where: short stacking energy: -46.215 Base-Backbone interact. energy: 5.049 local terms energy: -62.996982 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -133.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.896938 (E_RNA) where: Base-Base interactions energy: -71.869 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.082 local terms energy: -61.945925 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -12.447 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -228.673246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.673246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.925317 (E_RNA) where: Base-Base interactions energy: -152.179 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.209 local terms energy: -76.536635 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -14.689 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -223.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.623351 (E_RNA) where: Base-Base interactions energy: -148.029 where: short stacking energy: -62.837 Base-Backbone interact. energy: -0.243 local terms energy: -75.351450 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -18.015 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -229.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.795674 (E_RNA) where: Base-Base interactions energy: -150.992 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.024 local terms energy: -78.779794 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -20.166 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -222.104167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120477 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -71.072 Base-Backbone interact. energy: 2.492 local terms energy: -68.881428 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -20.164 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -206.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.437036 (E_RNA) where: Base-Base interactions energy: -126.738 where: short stacking energy: -56.872 Base-Backbone interact. energy: -0.081 local terms energy: -79.617923 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -16.809 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -163.798921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.798921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.820737 (E_RNA) where: Base-Base interactions energy: -102.491 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.171 local terms energy: -61.158999 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -15.627 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -204.697563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697563 (E_RNA) where: Base-Base interactions energy: -133.081 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.247 local terms energy: -71.369277 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -175.074402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.074402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.086865 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.128 local terms energy: -67.224218 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -14.470 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -152.970347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.970347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.970347 (E_RNA) where: Base-Base interactions energy: -93.653 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.076 local terms energy: -59.240644 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -12.651 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -120.006914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.006914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.022765 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.495 local terms energy: -49.206900 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -0.683 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -230.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.824092 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.184 local terms energy: -84.236558 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -21.650 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -227.545954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.545954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.545954 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -59.622 Base-Backbone interact. energy: -0.408 local terms energy: -73.248638 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -15.256 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -230.846054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.846054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848598 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.002 local terms energy: -78.776306 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -18.410 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: 354 Temperature: 1.050000 Total energy: -207.042969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.042969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.048742 (E_RNA) where: Base-Base interactions energy: -140.027 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.331 local terms energy: -66.690936 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.785 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -197.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.263433 (E_RNA) where: Base-Base interactions energy: -134.212 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.101 local terms energy: -62.950095 where: bonds (distance) C4'-P energy: -7.517 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: -0.000 (S_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: 354 Temperature: 1.150000 Total energy: -140.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.535867 (E_RNA) where: Base-Base interactions energy: -83.456 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.006 local terms energy: -57.074305 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -178.380942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.380942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.055656 (E_RNA) where: Base-Base interactions energy: -113.616 where: short stacking energy: -52.753 Base-Backbone interact. energy: -0.666 local terms energy: -64.773996 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -10.035 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -167.835576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.957732 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -56.092 Base-Backbone interact. energy: -0.455 local terms energy: -64.595901 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -144.881963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.881963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.881963 (E_RNA) where: Base-Base interactions energy: -91.327 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.127 local terms energy: -53.427774 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -11.476 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -127.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.042584 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -36.644 Base-Backbone interact. energy: 0.440 local terms energy: -40.791045 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -0.627 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -231.776083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.776083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776083 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.033 local terms energy: -78.906457 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 0.950000 Total energy: -232.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984993 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.002 local terms energy: -78.307827 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -20.554 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: 355 Temperature: 1.000000 Total energy: -224.495054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.495054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.495054 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -66.204 Base-Backbone interact. energy: 0.096 local terms energy: -69.286222 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -14.441 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -197.754864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754864 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.368 local terms energy: -73.827907 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -21.309 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -202.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.219144 (E_RNA) where: Base-Base interactions energy: -134.669 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.097 local terms energy: -67.452895 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -14.984 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: 355 Temperature: 1.150000 Total energy: -204.671219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.671219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.671219 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.222 local terms energy: -73.889575 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -18.743 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -173.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.884330 (E_RNA) where: Base-Base interactions energy: -107.298 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.226 local terms energy: -66.359628 where: bonds (distance) C4'-P energy: -8.656 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -13.121 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -156.383693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.383693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.383693 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.424 local terms energy: -70.213170 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -10.306 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -125.893307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.893307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.103987 (E_RNA) where: Base-Base interactions energy: -70.306 where: short stacking energy: -45.059 Base-Backbone interact. energy: 0.229 local terms energy: -56.026223 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -9.001 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -115.347907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.347907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.388919 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.236 local terms energy: -43.554075 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: 0.501 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -226.998785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998785 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.289 local terms energy: -77.103415 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -20.829 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -228.775368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.775368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.775368 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.008 local terms energy: -78.222766 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -20.322 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -238.943378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.943378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.980116 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -67.123 Base-Backbone interact. energy: -0.020 local terms energy: -77.529311 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -18.892 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -186.773442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.773442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791818 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.003 local terms energy: -74.530865 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.845 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -209.506594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.506594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.390263 (E_RNA) where: Base-Base interactions energy: -134.717 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.008 local terms energy: -75.665405 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -202.570774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.570774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.889619 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.069 local terms energy: -77.815104 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -156.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.893732 (E_RNA) where: Base-Base interactions energy: -90.795 where: short stacking energy: -52.403 Base-Backbone interact. energy: -0.029 local terms energy: -66.069844 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -11.251 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -177.620624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.620624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.957094 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.502 local terms energy: -69.106346 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -129.386572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.386572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.392336 (E_RNA) where: Base-Base interactions energy: -76.104 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.050 local terms energy: -53.238595 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -7.876 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -114.661825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661825 (E_RNA) where: Base-Base interactions energy: -57.155 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.177 local terms energy: -57.329694 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -1.269 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: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -220.717919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.717919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.798142 (E_RNA) where: Base-Base interactions energy: -143.386 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.002 local terms energy: -77.410247 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -16.278 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -219.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.406454 (E_RNA) where: Base-Base interactions energy: -144.580 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.008 local terms energy: -74.818479 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -23.251 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -222.542128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.542128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.546168 (E_RNA) where: Base-Base interactions energy: -151.211 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.106 local terms energy: -71.229245 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -13.852 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: 357 Temperature: 1.050000 Total energy: -209.549234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.549234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.297999 (E_RNA) where: Base-Base interactions energy: -130.912 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.001 local terms energy: -79.384306 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -173.273104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.273104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273104 (E_RNA) where: Base-Base interactions energy: -104.695 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.092 local terms energy: -68.486143 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -15.795 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -180.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577876 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -45.415 Base-Backbone interact. energy: -0.279 local terms energy: -66.724799 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -12.459 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -159.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.899343 (E_RNA) where: Base-Base interactions energy: -93.434 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.174 local terms energy: -66.291228 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -14.442 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -141.467294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.467294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.467294 (E_RNA) where: Base-Base interactions energy: -82.426 where: short stacking energy: -36.550 Base-Backbone interact. energy: -1.100 local terms energy: -57.941128 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -1.526 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -153.437657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.437657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561100 (E_RNA) where: Base-Base interactions energy: -97.096 where: short stacking energy: -45.573 Base-Backbone interact. energy: -0.269 local terms energy: -56.195253 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -12.478 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -132.588020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.588020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.608656 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.387 local terms energy: -51.310387 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -7.470 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: 358 Temperature: 0.900000 Total energy: -233.138421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.138421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.190128 (E_RNA) where: Base-Base interactions energy: -152.250 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.001 local terms energy: -80.939062 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -20.534 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -206.924575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.924575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.964854 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.055 local terms energy: -72.206235 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -14.994 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -218.054531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.054531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.083362 (E_RNA) where: Base-Base interactions energy: -144.218 where: short stacking energy: -51.692 Base-Backbone interact. energy: -0.853 local terms energy: -73.011663 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -13.081 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -202.021772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.021772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.534648 (E_RNA) where: Base-Base interactions energy: -130.537 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.194 local terms energy: -71.804148 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -198.648901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.648901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.964909 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.000 local terms energy: -74.735331 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.040 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -168.409159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.409159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.409159 (E_RNA) where: Base-Base interactions energy: -110.442 where: short stacking energy: -48.745 Base-Backbone interact. energy: -0.033 local terms energy: -57.934180 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -11.044 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -150.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.822172 (E_RNA) where: Base-Base interactions energy: -85.070 where: short stacking energy: -36.172 Base-Backbone interact. energy: 0.362 local terms energy: -66.114205 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -10.016 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -190.627780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.627780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.708071 (E_RNA) where: Base-Base interactions energy: -129.133 where: short stacking energy: -57.889 Base-Backbone interact. energy: -0.019 local terms energy: -61.556961 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -15.346 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -117.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.149454 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.156 local terms energy: -53.841592 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -2.872 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -143.625216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.625216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.654760 (E_RNA) where: Base-Base interactions energy: -79.597 where: short stacking energy: -42.486 Base-Backbone interact. energy: -0.501 local terms energy: -63.557192 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -9.434 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: 359 Temperature: 0.900000 Total energy: -232.191775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.191775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.277304 (E_RNA) where: Base-Base interactions energy: -149.011 where: short stacking energy: -70.782 Base-Backbone interact. energy: -0.003 local terms energy: -83.264120 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -19.291 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -232.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786424 (E_RNA) where: Base-Base interactions energy: -151.783 where: short stacking energy: -71.785 Base-Backbone interact. energy: -1.237 local terms energy: -79.766760 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -15.271 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -200.654514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.654514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.692096 (E_RNA) where: Base-Base interactions energy: -127.375 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.036 local terms energy: -73.280915 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -14.838 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -211.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.400324 (E_RNA) where: Base-Base interactions energy: -131.280 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.084 local terms energy: -80.035725 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -20.086 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -203.668581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.668581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.301925 (E_RNA) where: Base-Base interactions energy: -123.090 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.388 local terms energy: -80.824581 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -165.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.917924 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -41.302 Base-Backbone interact. energy: -0.209 local terms energy: -60.828106 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -8.502 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: 359 Temperature: 1.200000 Total energy: -142.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.704280 (E_RNA) where: Base-Base interactions energy: -91.647 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.016 local terms energy: -51.040605 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -6.721 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -123.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.900713 (E_RNA) where: Base-Base interactions energy: -78.774 where: short stacking energy: -36.262 Base-Backbone interact. energy: 0.668 local terms energy: -45.794716 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -186.062188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.062188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.134560 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.184 local terms energy: -61.841811 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -15.080 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -133.741262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.794209 (E_RNA) where: Base-Base interactions energy: -83.264 where: short stacking energy: -41.251 Base-Backbone interact. energy: 0.203 local terms energy: -50.732926 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -5.288 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -235.402568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.407727 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.240 local terms energy: -78.934987 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -17.785 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -231.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.322037 (E_RNA) where: Base-Base interactions energy: -153.911 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.070 local terms energy: -77.341492 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -18.478 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -218.086845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.086845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186906 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.004 local terms energy: -81.451679 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -19.693 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -199.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.990238 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.028 local terms energy: -64.235886 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -7.485 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -206.622335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.622335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.666044 (E_RNA) where: Base-Base interactions energy: -132.131 where: short stacking energy: -67.498 Base-Backbone interact. energy: -0.010 local terms energy: -74.525711 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -19.884 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: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -162.860828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.860828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.944371 (E_RNA) where: Base-Base interactions energy: -95.398 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.070 local terms energy: -67.475567 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -8.802 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -136.878885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.878885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035846 (E_RNA) where: Base-Base interactions energy: -88.817 where: short stacking energy: -39.064 Base-Backbone interact. energy: 1.083 local terms energy: -49.301623 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -8.491 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: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -137.281270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.281270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.281270 (E_RNA) where: Base-Base interactions energy: -84.036 where: short stacking energy: -49.557 Base-Backbone interact. energy: -0.027 local terms energy: -53.217973 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: 0.187 tors. eta vs tors. theta energy: -8.347 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -128.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.206619 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.352 local terms energy: -61.753628 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -3.731 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -120.292083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092179 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.934 local terms energy: -55.940596 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 5.800 (S_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: 361 Temperature: 0.900000 Total energy: -225.734238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.734238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.734238 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.340 local terms energy: -73.470519 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -219.849898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.849898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882353 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.071 local terms energy: -77.604232 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -18.832 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -228.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861822 (E_RNA) where: Base-Base interactions energy: -148.023 where: short stacking energy: -68.457 Base-Backbone interact. energy: -0.016 local terms energy: -80.822990 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -21.231 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -210.129538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129538 (E_RNA) where: Base-Base interactions energy: -135.306 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.625 local terms energy: -74.198114 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -189.752483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.792063 (E_RNA) where: Base-Base interactions energy: -128.694 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.106 local terms energy: -60.992453 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -11.934 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -134.033546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113995 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.563 local terms energy: -62.152794 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.591 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: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -153.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.517205 (E_RNA) where: Base-Base interactions energy: -86.691 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.466 local terms energy: -66.360886 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -10.481 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -130.777339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.777339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.912231 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.109 local terms energy: -59.566302 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -7.563 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -146.870028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.870028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.904107 (E_RNA) where: Base-Base interactions energy: -82.698 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.062 local terms energy: -64.144350 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -10.976 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -146.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.733754 (E_RNA) where: Base-Base interactions energy: -87.149 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.432 local terms energy: -59.152532 where: bonds (distance) C4'-P energy: -6.480 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -224.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.503512 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.606 local terms energy: -81.661025 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -20.104 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -232.271322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.271322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409738 (E_RNA) where: Base-Base interactions energy: -150.812 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.011 local terms energy: -81.586465 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -20.556 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -215.447880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.447880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.447880 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.005 local terms energy: -71.930288 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_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: 362 Temperature: 1.050000 Total energy: -228.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.691012 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.092 local terms energy: -78.691587 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -19.938 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -160.402121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.402121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.524616 (E_RNA) where: Base-Base interactions energy: -103.548 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.891 local terms energy: -56.086365 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -7.466 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: 362 Temperature: 1.150000 Total energy: -198.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.079520 (E_RNA) where: Base-Base interactions energy: -131.645 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.251 local terms energy: -66.183761 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -151.749949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749949 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -38.501 Base-Backbone interact. energy: -0.144 local terms energy: -60.928355 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -7.862 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -134.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.562120 (E_RNA) where: Base-Base interactions energy: -79.164 where: short stacking energy: -37.565 Base-Backbone interact. energy: 0.558 local terms energy: -55.955955 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -5.786 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -176.139801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.139801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.174692 (E_RNA) where: Base-Base interactions energy: -104.191 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.053 local terms energy: -71.930037 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.655 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: 362 Temperature: 1.350000 Total energy: -129.843351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.843351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.882896 (E_RNA) where: Base-Base interactions energy: -74.383 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.223 local terms energy: -56.277043 where: bonds (distance) C4'-P energy: -9.568 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -219.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.821703 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.267 local terms energy: -75.512977 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -20.830 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -238.174058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.174058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.192546 (E_RNA) where: Base-Base interactions energy: -154.731 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.438 local terms energy: -83.024013 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.542 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -220.603074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.603074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.603074 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -68.109 Base-Backbone interact. energy: -0.643 local terms energy: -74.569003 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -18.293 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -228.864731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.997558 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.027 local terms energy: -74.258807 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -155.681980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.681980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.681980 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.740 local terms energy: -73.210170 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -8.149 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -191.162472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177000 (E_RNA) where: Base-Base interactions energy: -120.137 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.348 local terms energy: -70.692325 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -13.745 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -145.071789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.071789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.086838 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -39.776 Base-Backbone interact. energy: -0.183 local terms energy: -48.950822 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -8.467 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -143.313507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.313507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.317470 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.091 local terms energy: -49.428145 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -8.442 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: 363 Temperature: 1.300000 Total energy: -132.417609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.417609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671315 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -35.263 Base-Backbone interact. energy: -0.222 local terms energy: -59.986156 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -7.486 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -127.785960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.785960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.831848 (E_RNA) where: Base-Base interactions energy: -72.303 where: short stacking energy: -41.519 Base-Backbone interact. energy: -0.100 local terms energy: -55.429163 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -13.651 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -232.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.856234 (E_RNA) where: Base-Base interactions energy: -155.103 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.080 local terms energy: -77.672942 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -22.792 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: 364 Temperature: 0.950000 Total energy: -207.576331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.576331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121119 (E_RNA) where: Base-Base interactions energy: -134.986 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.280 local terms energy: -73.855351 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -222.564351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.564351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.564351 (E_RNA) where: Base-Base interactions energy: -149.095 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.001 local terms energy: -73.468475 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -215.198318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.198318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215958 (E_RNA) where: Base-Base interactions energy: -150.590 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.158 local terms energy: -64.468378 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -14.370 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -208.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939133 (E_RNA) where: Base-Base interactions energy: -136.101 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.633 local terms energy: -72.205242 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -17.731 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -152.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.837596 (E_RNA) where: Base-Base interactions energy: -90.106 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.709 local terms energy: -62.022593 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -7.274 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: 364 Temperature: 1.200000 Total energy: -154.836528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.836528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.960412 (E_RNA) where: Base-Base interactions energy: -97.538 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.085 local terms energy: -57.337494 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -5.524 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -150.083810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.083810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.303139 (E_RNA) where: Base-Base interactions energy: -85.667 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.101 local terms energy: -64.535375 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -12.456 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -116.667156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.667156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.667156 (E_RNA) where: Base-Base interactions energy: -73.869 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.197 local terms energy: -42.601194 where: bonds (distance) C4'-P energy: -8.934 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.350000 Total energy: -130.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.137334 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.312 local terms energy: -51.058194 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -3.544 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: 365 Temperature: 0.900000 Total energy: -234.862730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.862730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.893735 (E_RNA) where: Base-Base interactions energy: -150.779 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.659 local terms energy: -83.456018 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -22.001 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: 365 Temperature: 0.950000 Total energy: -226.402225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.402225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.402225 (E_RNA) where: Base-Base interactions energy: -153.524 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.082 local terms energy: -72.795992 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.457 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -208.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.116010 (E_RNA) where: Base-Base interactions energy: -138.791 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.001 local terms energy: -71.324553 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. 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: -204.358165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.358165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.420783 (E_RNA) where: Base-Base interactions energy: -134.582 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.035 local terms energy: -69.804737 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -17.034 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -210.179864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.179864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.208810 (E_RNA) where: Base-Base interactions energy: -136.446 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.159 local terms energy: -73.603715 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -12.367 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -162.311496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.311496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.311496 (E_RNA) where: Base-Base interactions energy: -89.549 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.413 local terms energy: -72.349453 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -12.651 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -167.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.273432 (E_RNA) where: Base-Base interactions energy: -105.818 where: short stacking energy: -48.670 Base-Backbone interact. energy: -0.415 local terms energy: -62.040526 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.792 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -152.703997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.703997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.774948 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -48.530 Base-Backbone interact. energy: -1.330 local terms energy: -62.302373 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -10.263 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: 365 Temperature: 1.300000 Total energy: -142.848657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.848657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.848657 (E_RNA) where: Base-Base interactions energy: -82.668 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.077 local terms energy: -60.103658 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: -0.000 (S_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: 365 Temperature: 1.350000 Total energy: -114.843346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.849133 (E_RNA) where: Base-Base interactions energy: -70.960 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.519 local terms energy: -43.370364 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: 3.079 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -235.058601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.058601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.058601 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.043 local terms energy: -82.416987 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_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: 366 Temperature: 0.950000 Total energy: -222.104200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145146 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.055 local terms energy: -89.011839 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -21.327 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -220.403233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.403233 (E_RNA) where: Base-Base interactions energy: -140.418 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.005 local terms energy: -79.980660 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -22.427 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -213.779355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.779355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819650 (E_RNA) where: Base-Base interactions energy: -135.853 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.008 local terms energy: -77.958959 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -17.121 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -213.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.719785 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.083 local terms energy: -68.917856 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -12.651 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: 366 Temperature: 1.150000 Total energy: -170.804244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.804244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.808167 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.043 local terms energy: -61.475475 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -12.763 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -152.494094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.494094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.532364 (E_RNA) where: Base-Base interactions energy: -87.645 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.210 local terms energy: -64.677364 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -12.391 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -147.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.580896 (E_RNA) where: Base-Base interactions energy: -86.975 where: short stacking energy: -46.690 Base-Backbone interact. energy: -0.035 local terms energy: -60.570115 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -11.528 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -137.190208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.190208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.990602 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.119 local terms energy: -57.609767 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -145.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.534861 (E_RNA) where: Base-Base interactions energy: -85.940 where: short stacking energy: -45.135 Base-Backbone interact. energy: -0.018 local terms energy: -59.576607 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -13.423 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -230.676877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.676877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.676877 (E_RNA) where: Base-Base interactions energy: -142.827 where: short stacking energy: -68.262 Base-Backbone interact. energy: 0.044 local terms energy: -87.893962 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -22.188 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -214.379828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.153961 (E_RNA) where: Base-Base interactions energy: -140.576 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.009 local terms energy: -75.569084 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -228.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.048863 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.123 local terms energy: -79.437909 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -24.036 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -218.979336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.979336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.979336 (E_RNA) where: Base-Base interactions energy: -144.722 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.673 local terms energy: -73.584252 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: -0.000 (S_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: 367 Temperature: 1.100000 Total energy: -211.459682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459682 (E_RNA) where: Base-Base interactions energy: -138.520 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.000 local terms energy: -72.939325 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -20.119 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -154.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.935675 (E_RNA) where: Base-Base interactions energy: -83.677 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.198 local terms energy: -71.060328 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -8.702 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -192.506736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.506736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.580678 (E_RNA) where: Base-Base interactions energy: -121.972 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.137 local terms energy: -70.472015 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -17.128 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -140.658667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.866763 (E_RNA) where: Base-Base interactions energy: -83.114 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.574 local terms energy: -57.179017 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -9.253 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -127.427010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470802 (E_RNA) where: Base-Base interactions energy: -79.189 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.861 local terms energy: -47.420950 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -2.255 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -163.956957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.956957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.033783 (E_RNA) where: Base-Base interactions energy: -103.762 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.146 local terms energy: -60.125155 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.672 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -236.784262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.784262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.919613 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.001 local terms energy: -77.690304 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.740 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -216.646441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.481216 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.062 local terms energy: -76.957493 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -225.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.380851 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.113 local terms energy: -73.177991 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -19.273 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: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -217.395594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407682 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.001 local terms energy: -79.624331 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.260 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -185.330946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.330946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442319 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.076 local terms energy: -68.687288 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -15.318 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -164.042941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.042941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.042941 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -53.589 Base-Backbone interact. energy: -0.292 local terms energy: -59.833368 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -8.033 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -11.495 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -198.079120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.079120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.079120 (E_RNA) where: Base-Base interactions energy: -122.779 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.178 local terms energy: -75.121889 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -16.130 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -160.051740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.051740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.224016 (E_RNA) where: Base-Base interactions energy: -102.190 where: short stacking energy: -53.476 Base-Backbone interact. energy: -0.004 local terms energy: -58.029768 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -9.579 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -121.898144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.898144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.021092 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -36.524 Base-Backbone interact. energy: 3.460 local terms energy: -53.846933 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -4.489 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: 368 Temperature: 1.350000 Total energy: -136.982206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.982206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.999478 (E_RNA) where: Base-Base interactions energy: -89.803 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.435 local terms energy: -46.760572 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -8.319 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -236.403394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.403394 (E_RNA) where: Base-Base interactions energy: -162.253 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.016 local terms energy: -74.134309 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -21.806 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -231.091630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.104958 (E_RNA) where: Base-Base interactions energy: -152.921 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.107 local terms energy: -78.076519 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -16.794 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -211.684511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.684511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.751573 (E_RNA) where: Base-Base interactions energy: -135.442 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.026 local terms energy: -76.283260 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -18.457 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -216.666079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.702523 (E_RNA) where: Base-Base interactions energy: -140.304 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.194 local terms energy: -76.204787 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -19.202 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -202.565353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.565353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.570085 (E_RNA) where: Base-Base interactions energy: -124.796 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.002 local terms energy: -77.771836 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.701 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -188.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.980754 (E_RNA) where: Base-Base interactions energy: -119.013 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.158 local terms energy: -70.809457 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -153.389868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.389868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.478284 (E_RNA) where: Base-Base interactions energy: -92.762 where: short stacking energy: -54.737 Base-Backbone interact. energy: 0.187 local terms energy: -60.903248 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -12.015 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -141.875479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875479 (E_RNA) where: Base-Base interactions energy: -85.125 where: short stacking energy: -38.003 Base-Backbone interact. energy: -1.184 local terms energy: -55.566825 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -7.984 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -135.643281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.643281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.682576 (E_RNA) where: Base-Base interactions energy: -84.081 where: short stacking energy: -36.759 Base-Backbone interact. energy: -0.389 local terms energy: -51.212345 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -4.545 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -140.592427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.592427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.649515 (E_RNA) where: Base-Base interactions energy: -84.901 where: short stacking energy: -48.218 Base-Backbone interact. energy: -1.249 local terms energy: -54.499547 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -8.908 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -233.540551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.540551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540551 (E_RNA) where: Base-Base interactions energy: -152.032 where: short stacking energy: -71.967 Base-Backbone interact. energy: -0.001 local terms energy: -81.507929 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: -0.000 (S_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: 370 Temperature: 0.950000 Total energy: -228.866669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.866669 (E_RNA) where: Base-Base interactions energy: -152.513 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.003 local terms energy: -76.349959 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_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: 370 Temperature: 1.000000 Total energy: -218.139185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.139185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184327 (E_RNA) where: Base-Base interactions energy: -137.292 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.006 local terms energy: -80.887127 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -20.673 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -217.706606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.706606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.706606 (E_RNA) where: Base-Base interactions energy: -139.146 where: short stacking energy: -68.726 Base-Backbone interact. energy: 1.999 local terms energy: -80.558939 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -22.030 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -197.259230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.259230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599424 (E_RNA) where: Base-Base interactions energy: -126.224 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.139 local terms energy: -72.236649 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -195.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.578654 (E_RNA) where: Base-Base interactions energy: -125.847 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.061 local terms energy: -69.671072 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -12.889 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -149.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.140466 (E_RNA) where: Base-Base interactions energy: -90.047 where: short stacking energy: -39.224 Base-Backbone interact. energy: -0.127 local terms energy: -58.967165 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -6.869 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -143.107815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.107815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.107815 (E_RNA) where: Base-Base interactions energy: -87.947 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.186 local terms energy: -54.975368 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -2.732 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -129.236333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.236333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.275283 (E_RNA) where: Base-Base interactions energy: -73.382 where: short stacking energy: -43.275 Base-Backbone interact. energy: -0.065 local terms energy: -55.827833 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -11.176 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -128.371617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.371617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.371617 (E_RNA) where: Base-Base interactions energy: -74.533 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.626 local terms energy: -53.212299 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -7.151 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -6.434 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -227.314960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.314960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.743706 (E_RNA) where: Base-Base interactions energy: -153.765 where: short stacking energy: -79.348 Base-Backbone interact. energy: 0.288 local terms energy: -74.266787 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -222.608943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.608943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.665377 (E_RNA) where: Base-Base interactions energy: -144.361 where: short stacking energy: -64.121 Base-Backbone interact. energy: 0.234 local terms energy: -78.537609 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -17.787 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -215.777917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.777917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.777917 (E_RNA) where: Base-Base interactions energy: -140.978 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.123 local terms energy: -74.676950 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -22.322 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -214.595087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595087 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -64.352 Base-Backbone interact. energy: -0.593 local terms energy: -80.195433 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -21.094 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -207.598577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.601167 (E_RNA) where: Base-Base interactions energy: -135.289 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.095 local terms energy: -72.217337 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -15.339 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -175.462367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.500559 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.033 local terms energy: -64.273943 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -11.101 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -155.572412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.572412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.578007 (E_RNA) where: Base-Base interactions energy: -89.738 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.736 local terms energy: -65.103916 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -12.613 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -140.633062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.633062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.633062 (E_RNA) where: Base-Base interactions energy: -91.076 where: short stacking energy: -45.332 Base-Backbone interact. energy: 0.146 local terms energy: -49.703650 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: -0.000 (S_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: 371 Temperature: 1.300000 Total energy: -126.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933924 (E_RNA) where: Base-Base interactions energy: -71.555 where: short stacking energy: -43.668 Base-Backbone interact. energy: 1.233 local terms energy: -56.611138 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -7.993 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: 371 Temperature: 1.350000 Total energy: -136.256197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.256197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.256197 (E_RNA) where: Base-Base interactions energy: -80.408 where: short stacking energy: -39.423 Base-Backbone interact. energy: -0.083 local terms energy: -55.764968 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -239.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.146645 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.011 local terms energy: -82.006180 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -21.160 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -235.810287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810287 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.009 local terms energy: -75.159178 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.960 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -225.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022484 (E_RNA) where: Base-Base interactions energy: -153.071 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.028 local terms energy: -71.923676 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -21.678 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: 372 Temperature: 1.050000 Total energy: -198.239920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.239920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.963523 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.115 local terms energy: -71.467991 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -159.658391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.658391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.658391 (E_RNA) where: Base-Base interactions energy: -94.453 where: short stacking energy: -49.582 Base-Backbone interact. energy: 0.593 local terms energy: -65.797566 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 1.150000 Total energy: -205.310940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.310940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656363 (E_RNA) where: Base-Base interactions energy: -131.090 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.040 local terms energy: -74.526473 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.739 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -150.542834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.542834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.542834 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -52.025 Base-Backbone interact. energy: -0.084 local terms energy: -63.554997 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.538 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: 372 Temperature: 1.250000 Total energy: -149.649401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.649401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.649401 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -33.055 Base-Backbone interact. energy: 0.004 local terms energy: -58.538416 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -5.893 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -130.967111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.967111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.967111 (E_RNA) where: Base-Base interactions energy: -78.508 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.173 local terms energy: -52.286282 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -4.755 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -141.337262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.337262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.539476 (E_RNA) where: Base-Base interactions energy: -87.336 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.002 local terms energy: -54.201421 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -13.955 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -237.273510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.273510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300861 (E_RNA) where: Base-Base interactions energy: -158.974 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.003 local terms energy: -78.323771 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -19.309 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -223.338202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.449064 (E_RNA) where: Base-Base interactions energy: -153.215 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.090 local terms energy: -70.144467 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -16.410 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -233.250778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.250778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.310669 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.037 local terms energy: -69.364345 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -18.093 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -205.785266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.785266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.508411 (E_RNA) where: Base-Base interactions energy: -128.320 where: short stacking energy: -70.763 Base-Backbone interact. energy: -0.117 local terms energy: -78.071023 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -171.935275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.935275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.935275 (E_RNA) where: Base-Base interactions energy: -99.461 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.554 local terms energy: -71.919425 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.150000 Total energy: -214.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.659721 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.519 local terms energy: -70.970668 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -18.730 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -162.404437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.477008 (E_RNA) where: Base-Base interactions energy: -94.071 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.013 local terms energy: -68.393769 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -16.589 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -142.569870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.569870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.683559 (E_RNA) where: Base-Base interactions energy: -90.859 where: short stacking energy: -43.344 Base-Backbone interact. energy: 1.020 local terms energy: -52.844302 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -7.658 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -136.837178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.855168 (E_RNA) where: Base-Base interactions energy: -89.687 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.190 local terms energy: -46.978506 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: 0.789 tors. eta vs tors. theta energy: -9.496 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: 373 Temperature: 1.350000 Total energy: -140.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.980157 (E_RNA) where: Base-Base interactions energy: -84.350 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.182 local terms energy: -56.448624 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -1.665 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -232.958367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.958367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.958367 (E_RNA) where: Base-Base interactions energy: -153.340 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.000 local terms energy: -79.618520 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -22.186 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -229.073290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.078020 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -70.025 Base-Backbone interact. energy: 1.142 local terms energy: -66.896519 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -18.703 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -226.908366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.935295 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.113 local terms energy: -76.142692 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -18.406 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -209.227222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.227222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.454227 (E_RNA) where: Base-Base interactions energy: -133.803 where: short stacking energy: -64.283 Base-Backbone interact. energy: 0.259 local terms energy: -76.909881 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -220.472121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.472121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.472121 (E_RNA) where: Base-Base interactions energy: -143.142 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.028 local terms energy: -77.301912 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -21.510 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -152.617775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.617775 (E_RNA) where: Base-Base interactions energy: -93.476 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.368 local terms energy: -58.773171 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -182.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.830318 (E_RNA) where: Base-Base interactions energy: -112.153 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.479 local terms energy: -70.197743 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -16.760 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -137.986123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.284898 (E_RNA) where: Base-Base interactions energy: -87.156 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.537 local terms energy: -50.591601 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -9.537 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -137.536475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.536475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.764763 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.661 local terms energy: -59.270897 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -7.932 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -79.115271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.115271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.805095 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.306 local terms energy: -37.193308 where: bonds (distance) C4'-P energy: -1.814 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -231.368078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.368078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.368078 (E_RNA) where: Base-Base interactions energy: -146.874 where: short stacking energy: -78.027 Base-Backbone interact. energy: -0.089 local terms energy: -84.405225 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -231.136481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.136481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.136481 (E_RNA) where: Base-Base interactions energy: -154.128 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.004 local terms energy: -77.005401 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: -0.000 (S_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: 375 Temperature: 1.000000 Total energy: -221.100412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100412 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.719 local terms energy: -74.124766 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -20.256 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -213.949014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.949014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.975798 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.000 local terms energy: -74.006196 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -20.876 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: 375 Temperature: 1.100000 Total energy: -208.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.708172 (E_RNA) where: Base-Base interactions energy: -139.338 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.121 local terms energy: -69.249036 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -16.646 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -185.996257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.105876 (E_RNA) where: Base-Base interactions energy: -116.224 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.001 local terms energy: -69.880940 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.368 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -150.922471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.922471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.937674 (E_RNA) where: Base-Base interactions energy: -87.920 where: short stacking energy: -51.166 Base-Backbone interact. energy: 1.863 local terms energy: -64.880753 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -10.200 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: 375 Temperature: 1.250000 Total energy: -146.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.533151 (E_RNA) where: Base-Base interactions energy: -98.866 where: short stacking energy: -34.766 Base-Backbone interact. energy: -1.167 local terms energy: -46.499594 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -3.329 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: 375 Temperature: 1.300000 Total energy: -108.576132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.576132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.611533 (E_RNA) where: Base-Base interactions energy: -59.204 where: short stacking energy: -28.370 Base-Backbone interact. energy: -0.762 local terms energy: -48.644960 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -4.362 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: 375 Temperature: 1.350000 Total energy: -112.032274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.032274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.231320 (E_RNA) where: Base-Base interactions energy: -72.426 where: short stacking energy: -37.320 Base-Backbone interact. energy: 1.005 local terms energy: -40.810046 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -2.145 tors. eta vs tors. theta energy: -1.523 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -234.527934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.527934 (E_RNA) where: Base-Base interactions energy: -159.279 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.019 local terms energy: -75.230328 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -15.745 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: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -217.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.772627 (E_RNA) where: Base-Base interactions energy: -137.149 where: short stacking energy: -65.743 Base-Backbone interact. energy: -0.338 local terms energy: -80.286328 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -19.042 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -218.858943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.858943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.858943 (E_RNA) where: Base-Base interactions energy: -136.228 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.003 local terms energy: -82.628122 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: -0.000 (S_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: 376 Temperature: 1.050000 Total energy: -213.927525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.927525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.939723 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.359 local terms energy: -77.433012 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -20.919 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: 376 Temperature: 1.100000 Total energy: -198.386847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.386847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386847 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.001 local terms energy: -76.999223 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -20.012 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -192.086381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.099934 (E_RNA) where: Base-Base interactions energy: -122.899 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.028 local terms energy: -69.173114 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -15.082 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: 376 Temperature: 1.200000 Total energy: -154.927654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.927654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.927654 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.105 local terms energy: -56.639729 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -7.490 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -129.075699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.075699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.075699 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -27.836 Base-Backbone interact. energy: -0.908 local terms energy: -46.605069 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -131.038572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.038572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.038572 (E_RNA) where: Base-Base interactions energy: -69.564 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.351 local terms energy: -61.123297 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -7.151 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -122.507205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.507205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516006 (E_RNA) where: Base-Base interactions energy: -70.610 where: short stacking energy: -36.568 Base-Backbone interact. energy: -0.445 local terms energy: -51.460939 where: bonds (distance) C4'-P energy: -5.681 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -7.494 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -234.801250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801250 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.053 local terms energy: -81.071494 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -218.115947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.115947 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -68.242 Base-Backbone interact. energy: 0.273 local terms energy: -76.633383 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: -0.000 (S_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: 377 Temperature: 1.000000 Total energy: -216.289425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.289425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.298641 (E_RNA) where: Base-Base interactions energy: -144.597 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.058 local terms energy: -71.644547 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -17.182 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -211.225950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.225950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225950 (E_RNA) where: Base-Base interactions energy: -133.223 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.602 local terms energy: -77.400461 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -18.754 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -215.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885740 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.996 local terms energy: -77.330858 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -20.405 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -201.844982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844982 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -56.666 Base-Backbone interact. energy: -0.773 local terms energy: -70.155764 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -146.073274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.073274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.073274 (E_RNA) where: Base-Base interactions energy: -94.533 where: short stacking energy: -48.343 Base-Backbone interact. energy: -0.319 local terms energy: -51.221249 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -130.576310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.576310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.790103 (E_RNA) where: Base-Base interactions energy: -71.979 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.070 local terms energy: -58.741346 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -9.138 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -130.565860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.565860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.565860 (E_RNA) where: Base-Base interactions energy: -75.489 where: short stacking energy: -37.478 Base-Backbone interact. energy: -0.240 local terms energy: -54.836823 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -5.454 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -122.276665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.276665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.290610 (E_RNA) where: Base-Base interactions energy: -74.304 where: short stacking energy: -31.613 Base-Backbone interact. energy: 0.384 local terms energy: -48.370335 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -9.913 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -2.925 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -226.145066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.235466 (E_RNA) where: Base-Base interactions energy: -153.062 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.101 local terms energy: -73.072269 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -229.568411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.568411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.578068 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.039 local terms energy: -75.766675 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -213.197056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.197056 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.631 local terms energy: -69.577518 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.050000 Total energy: -222.375763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.403426 (E_RNA) where: Base-Base interactions energy: -140.468 where: short stacking energy: -72.591 Base-Backbone interact. energy: -0.054 local terms energy: -81.881014 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -20.917 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -209.357960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.357960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.357960 (E_RNA) where: Base-Base interactions energy: -125.940 where: short stacking energy: -64.492 Base-Backbone interact. energy: -1.586 local terms energy: -81.832351 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -21.180 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -199.919120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.922334 (E_RNA) where: Base-Base interactions energy: -137.098 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.020 local terms energy: -62.804757 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -18.799 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -169.669086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.686114 (E_RNA) where: Base-Base interactions energy: -103.009 where: short stacking energy: -52.150 Base-Backbone interact. energy: -0.008 local terms energy: -66.668781 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -18.261 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -186.266061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.266061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.293498 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -54.969 Base-Backbone interact. energy: -0.575 local terms energy: -57.737097 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -14.904 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -130.376507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.376507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.541734 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.214 local terms energy: -60.060560 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -7.326 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -129.251866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251866 (E_RNA) where: Base-Base interactions energy: -81.912 where: short stacking energy: -45.741 Base-Backbone interact. energy: -0.092 local terms energy: -47.248329 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -10.867 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -229.540317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.540317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.540317 (E_RNA) where: Base-Base interactions energy: -149.148 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.803 local terms energy: -79.588820 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -223.881971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.493394 (E_RNA) where: Base-Base interactions energy: -147.840 where: short stacking energy: -80.260 Base-Backbone interact. energy: -0.160 local terms energy: -77.492567 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -219.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.557401 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.052 local terms energy: -70.685119 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -20.099 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -203.145683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154083 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.042 local terms energy: -72.495315 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -19.579 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -215.337130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.337130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.350307 (E_RNA) where: Base-Base interactions energy: -133.620 where: short stacking energy: -69.838 Base-Backbone interact. energy: 0.711 local terms energy: -82.441051 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -19.503 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: 379 Temperature: 1.150000 Total energy: -195.790912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.790912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.790912 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.117 local terms energy: -72.644754 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -164.896748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.896748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.901440 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -56.748 Base-Backbone interact. energy: -0.033 local terms energy: -63.247122 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -12.968 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -158.297905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.297905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.322579 (E_RNA) where: Base-Base interactions energy: -105.574 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.162 local terms energy: -52.585760 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -7.217 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -13.617 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -124.409136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.409136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.642092 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.058 local terms energy: -50.096168 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -7.316 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.818626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.818626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.842509 (E_RNA) where: Base-Base interactions energy: -59.175 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.091 local terms energy: -54.575601 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -5.696 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -230.485820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.944472 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.058 local terms energy: -77.035134 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -220.721526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.721526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.734554 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.062 local terms energy: -80.276121 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -20.918 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -216.424923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424923 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.401 local terms energy: -70.162850 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -19.086 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -215.913075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.913075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913075 (E_RNA) where: Base-Base interactions energy: -143.313 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.006 local terms energy: -72.594729 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -16.575 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -200.690688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.724283 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.033 local terms energy: -74.586861 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -17.777 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -200.241002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.241002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.285981 (E_RNA) where: Base-Base interactions energy: -129.720 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.001 local terms energy: -70.564496 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -19.821 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -151.113364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.176289 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.041 local terms energy: -55.540752 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -10.104 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -11.450 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -142.612933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.612933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.785904 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -46.963 Base-Backbone interact. energy: -0.036 local terms energy: -49.277478 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -7.717 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -136.682096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.682096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.682096 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -39.657 Base-Backbone interact. energy: -1.238 local terms energy: -55.951546 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -9.986 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -97.528000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.528000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528000 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -24.630 Base-Backbone interact. energy: 0.327 local terms energy: -51.933834 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -0.490 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -229.677093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677093 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.575 local terms energy: -78.102657 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -20.516 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.372118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.372118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.440420 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -63.187 Base-Backbone interact. energy: -0.134 local terms energy: -81.524987 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -20.477 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -226.593163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.593163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594711 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.733 local terms energy: -72.589234 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -18.315 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -214.106885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.106885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.207900 (E_RNA) where: Base-Base interactions energy: -136.246 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.003 local terms energy: -77.959242 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -21.217 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -204.931854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.931854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.931854 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.028 local terms energy: -71.548197 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -19.962 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -208.224880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.224880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314525 (E_RNA) where: Base-Base interactions energy: -132.179 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.150 local terms energy: -75.985556 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -20.663 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -150.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.720814 (E_RNA) where: Base-Base interactions energy: -86.388 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.026 local terms energy: -64.306882 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -11.392 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -139.071523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.071523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.173224 (E_RNA) where: Base-Base interactions energy: -80.133 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.362 local terms energy: -58.677942 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -11.402 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -132.545098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.545098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.591989 (E_RNA) where: Base-Base interactions energy: -81.477 where: short stacking energy: -50.837 Base-Backbone interact. energy: 0.441 local terms energy: -51.555999 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -13.228 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -106.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510782 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.167 local terms energy: -53.700552 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -228.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237630 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.300 local terms energy: -79.595655 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -226.635456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.635456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.072196 (E_RNA) where: Base-Base interactions energy: -138.780 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.014 local terms energy: -88.278384 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -210.865735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.865735 (E_RNA) where: Base-Base interactions energy: -144.087 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.100 local terms energy: -66.679068 where: bonds (distance) C4'-P energy: -8.764 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -213.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.347446 (E_RNA) where: Base-Base interactions energy: -142.386 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.091 local terms energy: -70.871222 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -16.405 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -208.045170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.045170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.091010 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -75.042 Base-Backbone interact. energy: -0.665 local terms energy: -73.701761 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.420 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: 382 Temperature: 1.150000 Total energy: -193.784821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.826788 (E_RNA) where: Base-Base interactions energy: -122.295 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.016 local terms energy: -71.516676 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -18.302 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -143.753340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.753340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.753340 (E_RNA) where: Base-Base interactions energy: -81.321 where: short stacking energy: -49.542 Base-Backbone interact. energy: 1.584 local terms energy: -64.016253 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -8.272 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -142.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.001606 (E_RNA) where: Base-Base interactions energy: -85.086 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.045 local terms energy: -56.869734 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -10.440 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -118.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990500 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.580 local terms energy: -52.692356 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -4.661 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -123.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.168220 (E_RNA) where: Base-Base interactions energy: -64.047 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.694 local terms energy: -58.427072 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -8.084 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -233.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.169536 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.008 local terms energy: -80.708740 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -19.948 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -226.998554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.006162 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -74.157 Base-Backbone interact. energy: 1.084 local terms energy: -81.243682 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.052 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: 383 Temperature: 1.000000 Total energy: -216.856343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.856343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.856343 (E_RNA) where: Base-Base interactions energy: -141.101 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.208 local terms energy: -75.546765 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: -0.000 (S_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: 383 Temperature: 1.050000 Total energy: -207.038502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.038502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.185715 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.001 local terms energy: -76.337506 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -20.519 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -212.343163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.343163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.421093 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.110 local terms energy: -77.086464 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -20.419 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -196.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487544 (E_RNA) where: Base-Base interactions energy: -121.930 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.113 local terms energy: -74.443994 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.200000 Total energy: -139.868011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.868011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.926881 (E_RNA) where: Base-Base interactions energy: -76.694 where: short stacking energy: -35.720 Base-Backbone interact. energy: -0.046 local terms energy: -63.186395 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -10.779 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: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -128.839256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.839256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.901360 (E_RNA) where: Base-Base interactions energy: -80.892 where: short stacking energy: -30.245 Base-Backbone interact. energy: -1.081 local terms energy: -46.929038 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -5.074 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: 383 Temperature: 1.300000 Total energy: -126.707680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.707680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.707680 (E_RNA) where: Base-Base interactions energy: -74.125 where: short stacking energy: -31.713 Base-Backbone interact. energy: -0.501 local terms energy: -52.081434 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -3.137 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -134.461364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530581 (E_RNA) where: Base-Base interactions energy: -75.733 where: short stacking energy: -35.699 Base-Backbone interact. energy: -0.217 local terms energy: -58.581026 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -8.867 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -235.128404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.128404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.131417 (E_RNA) where: Base-Base interactions energy: -153.988 where: short stacking energy: -76.657 Base-Backbone interact. energy: -0.029 local terms energy: -81.115175 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -20.457 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -232.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.659870 (E_RNA) where: Base-Base interactions energy: -155.556 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.094 local terms energy: -77.009711 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -18.583 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: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -226.035331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.124125 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.012 local terms energy: -73.138604 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -20.879 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -215.069331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.069331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069331 (E_RNA) where: Base-Base interactions energy: -136.561 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.031 local terms energy: -78.477456 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -17.397 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -211.104457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.110488 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.007 local terms energy: -66.822881 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -17.698 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -197.405808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.405808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.425418 (E_RNA) where: Base-Base interactions energy: -134.397 where: short stacking energy: -57.988 Base-Backbone interact. energy: -0.436 local terms energy: -62.592021 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -17.142 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -147.915884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.915884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.059368 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.208 local terms energy: -62.324772 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -8.321 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -128.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.331163 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.309 local terms energy: -52.892971 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -7.564 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -138.281571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.281571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.321167 (E_RNA) where: Base-Base interactions energy: -83.515 where: short stacking energy: -42.601 Base-Backbone interact. energy: -0.623 local terms energy: -54.183204 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -4.151 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: 384 Temperature: 1.350000 Total energy: -128.533157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.768137 (E_RNA) where: Base-Base interactions energy: -79.476 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.234 local terms energy: -49.058306 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -223.216202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.216202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.386418 (E_RNA) where: Base-Base interactions energy: -145.843 where: short stacking energy: -65.586 Base-Backbone interact. energy: 1.708 local terms energy: -79.250821 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -221.875194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.909731 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.004 local terms energy: -72.265209 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -16.689 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -219.813362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813362 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.001 local terms energy: -75.456192 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -16.152 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -223.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.568887 (E_RNA) where: Base-Base interactions energy: -154.419 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.042 local terms energy: -69.107762 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -203.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.680284 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.011 local terms energy: -74.681042 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -13.788 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -203.230451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.230451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.230451 (E_RNA) where: Base-Base interactions energy: -126.574 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.638 local terms energy: -76.018049 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -15.229 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -157.062620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.062620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.155704 (E_RNA) where: Base-Base interactions energy: -96.802 where: short stacking energy: -47.042 Base-Backbone interact. energy: 0.263 local terms energy: -60.616677 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -143.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.854073 (E_RNA) where: Base-Base interactions energy: -93.242 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.190 local terms energy: -50.421878 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -0.836 tors. eta vs tors. theta energy: -6.932 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -121.641002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.641002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.733962 (E_RNA) where: Base-Base interactions energy: -72.505 where: short stacking energy: -41.647 Base-Backbone interact. energy: -0.084 local terms energy: -49.144985 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -2.054 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -119.976251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.976251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.026274 (E_RNA) where: Base-Base interactions energy: -74.105 where: short stacking energy: -29.446 Base-Backbone interact. energy: -0.167 local terms energy: -45.754316 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: 4.722 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -226.544524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.544524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.544524 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.017 local terms energy: -78.307150 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -19.330 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -228.555610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.555610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555610 (E_RNA) where: Base-Base interactions energy: -149.977 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.015 local terms energy: -78.563297 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -21.147 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -223.840762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.840762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.958818 (E_RNA) where: Base-Base interactions energy: -142.265 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.149 local terms energy: -81.545175 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.349 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -226.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540879 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.116 local terms energy: -76.807841 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -17.495 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -209.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.381242 (E_RNA) where: Base-Base interactions energy: -132.990 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.218 local terms energy: -76.173029 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -21.201 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: 386 Temperature: 1.150000 Total energy: -170.999466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.999466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.053934 (E_RNA) where: Base-Base interactions energy: -100.839 where: short stacking energy: -56.476 Base-Backbone interact. energy: -0.001 local terms energy: -70.213546 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -18.430 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -163.993316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.993316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.993316 (E_RNA) where: Base-Base interactions energy: -113.189 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.233 local terms energy: -50.571449 where: bonds (distance) C4'-P energy: -5.868 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -3.608 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -141.827685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.827685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.827685 (E_RNA) where: Base-Base interactions energy: -90.943 where: short stacking energy: -52.359 Base-Backbone interact. energy: -0.285 local terms energy: -50.600471 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -9.616 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -140.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.281352 (E_RNA) where: Base-Base interactions energy: -73.302 where: short stacking energy: -41.104 Base-Backbone interact. energy: -0.085 local terms energy: -66.894851 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -8.947 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -116.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.086857 (E_RNA) where: Base-Base interactions energy: -66.008 where: short stacking energy: -32.113 Base-Backbone interact. energy: -0.417 local terms energy: -49.662138 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: 1.783 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -231.163018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.163018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213302 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -76.178 Base-Backbone interact. energy: -0.014 local terms energy: -79.632697 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -23.371 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -227.411026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.411026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.411026 (E_RNA) where: Base-Base interactions energy: -146.274 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.004 local terms energy: -81.133407 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -25.244 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -221.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.286390 (E_RNA) where: Base-Base interactions energy: -143.803 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.032 local terms energy: -77.451665 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -18.731 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -220.453052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.453052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.118681 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.154 local terms energy: -78.048324 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -186.268532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.268532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.439843 (E_RNA) where: Base-Base interactions energy: -126.463 where: short stacking energy: -52.831 Base-Backbone interact. energy: -0.187 local terms energy: -59.789088 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -3.939 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -14.800 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -183.982499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.982499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.450655 (E_RNA) where: Base-Base interactions energy: -113.989 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.012 local terms energy: -70.448829 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -19.767 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -143.872820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.872820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.875310 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.030 local terms energy: -58.360295 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -8.160 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -159.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.862017 (E_RNA) where: Base-Base interactions energy: -95.698 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.385 local terms energy: -63.779472 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -13.306 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -144.792210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.800202 (E_RNA) where: Base-Base interactions energy: -90.224 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.361 local terms energy: -54.215713 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -5.961 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -129.296885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.296885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.308834 (E_RNA) where: Base-Base interactions energy: -82.129 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.384 local terms energy: -46.795956 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -7.430 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -230.393243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.393243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.393243 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.002 local terms energy: -85.110651 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 0.950000 Total energy: -224.095214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142050 (E_RNA) where: Base-Base interactions energy: -142.577 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.003 local terms energy: -81.561304 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -19.115 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: 388 Temperature: 1.000000 Total energy: -222.662525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.527688 (E_RNA) where: Base-Base interactions energy: -148.088 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.106 local terms energy: -75.333575 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.865 (S_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: -223.929537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.929537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.929537 (E_RNA) where: Base-Base interactions energy: -140.438 where: short stacking energy: -68.300 Base-Backbone interact. energy: 0.007 local terms energy: -83.498284 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -207.451482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.451482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459419 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.011 local terms energy: -73.676552 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -21.464 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -192.734221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.858834 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.029 local terms energy: -76.024695 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 1.125 (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: 388 Temperature: 1.200000 Total energy: -150.238968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.238968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.293648 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.180 local terms energy: -71.227791 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -12.036 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -171.841068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.841068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.461642 (E_RNA) where: Base-Base interactions energy: -111.081 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.025 local terms energy: -61.355669 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -123.980736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.980736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.980736 (E_RNA) where: Base-Base interactions energy: -76.418 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.127 local terms energy: -47.435007 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: -10.481 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: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -117.603499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.603499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.603499 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.127 local terms energy: -43.538132 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: 2.425 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 0.900000 Total energy: -227.175399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.175399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279811 (E_RNA) where: Base-Base interactions energy: -143.178 where: short stacking energy: -73.826 Base-Backbone interact. energy: -0.293 local terms energy: -83.809676 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -20.911 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -211.258442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.258442 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.559 local terms energy: -66.555962 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -15.729 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -229.935360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.935360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.992449 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.027 local terms energy: -78.798416 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -22.242 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -209.643059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.643059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683933 (E_RNA) where: Base-Base interactions energy: -142.733 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.014 local terms energy: -66.937058 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -15.700 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -209.362398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.362398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534347 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.185 local terms energy: -73.308750 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -17.123 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: 389 Temperature: 1.150000 Total energy: -194.515333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.515333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.198602 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.035 local terms energy: -73.070140 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.683 (S_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: 389 Temperature: 1.200000 Total energy: -155.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744885 (E_RNA) where: Base-Base interactions energy: -97.026 where: short stacking energy: -48.264 Base-Backbone interact. energy: -0.659 local terms energy: -58.059788 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -10.402 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -175.854995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.854995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.074170 (E_RNA) where: Base-Base interactions energy: -122.680 where: short stacking energy: -58.077 Base-Backbone interact. energy: 0.479 local terms energy: -54.873441 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 1.219 (S_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: 389 Temperature: 1.300000 Total energy: -138.579513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.579513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587797 (E_RNA) where: Base-Base interactions energy: -75.739 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.625 local terms energy: -62.223627 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -4.719 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: 389 Temperature: 1.350000 Total energy: -106.370362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.370362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414920 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -25.860 Base-Backbone interact. energy: -1.341 local terms energy: -47.942850 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: 1.024 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -228.068890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068890 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -72.070 Base-Backbone interact. energy: 0.116 local terms energy: -75.640506 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -225.439528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.439528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.439537 (E_RNA) where: Base-Base interactions energy: -143.817 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.001 local terms energy: -81.621869 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -21.756 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -219.546902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.546902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546902 (E_RNA) where: Base-Base interactions energy: -136.639 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.107 local terms energy: -82.801091 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -21.981 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -214.509494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509494 (E_RNA) where: Base-Base interactions energy: -140.429 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.002 local terms energy: -74.078483 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -210.540249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.540249 (E_RNA) where: Base-Base interactions energy: -133.907 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.006 local terms energy: -76.627446 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.407 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -199.275403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.275403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.275403 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -52.579 Base-Backbone interact. energy: -0.003 local terms energy: -70.284468 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -19.757 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -164.054744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.054744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.054744 (E_RNA) where: Base-Base interactions energy: -102.267 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.047 local terms energy: -61.740681 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -10.431 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -149.905494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.905494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.905494 (E_RNA) where: Base-Base interactions energy: -87.248 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.218 local terms energy: -62.439520 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 1.300000 Total energy: -125.045006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.045006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.845136 (E_RNA) where: Base-Base interactions energy: -72.139 where: short stacking energy: -33.500 Base-Backbone interact. energy: -0.012 local terms energy: -53.694211 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -133.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.923695 (E_RNA) where: Base-Base interactions energy: -77.246 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.783 local terms energy: -55.894617 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -11.809 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -236.967273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.967273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.973968 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.244 local terms energy: -75.658663 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -15.090 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -215.506779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.506779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567743 (E_RNA) where: Base-Base interactions energy: -137.715 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.109 local terms energy: -77.744026 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -17.845 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -225.118104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.118104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118104 (E_RNA) where: Base-Base interactions energy: -143.396 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.927 local terms energy: -80.794748 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -19.296 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -229.253500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.253500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.391176 (E_RNA) where: Base-Base interactions energy: -154.394 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.589 local terms energy: -74.408398 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.275 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -201.036438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.036438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.036438 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -55.904 Base-Backbone interact. energy: -0.184 local terms energy: -72.384465 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -17.587 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: 391 Temperature: 1.150000 Total energy: -176.442723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.442723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.460874 (E_RNA) where: Base-Base interactions energy: -117.268 where: short stacking energy: -43.651 Base-Backbone interact. energy: -0.755 local terms energy: -58.437854 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -6.219 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: 391 Temperature: 1.200000 Total energy: -169.113709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.113709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.119654 (E_RNA) where: Base-Base interactions energy: -112.616 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.118 local terms energy: -56.386252 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -11.024 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -145.659837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.659837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.659837 (E_RNA) where: Base-Base interactions energy: -89.700 where: short stacking energy: -42.088 Base-Backbone interact. energy: 2.427 local terms energy: -58.387317 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -3.068 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -136.283973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.283973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.283973 (E_RNA) where: Base-Base interactions energy: -74.312 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.156 local terms energy: -61.815510 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -9.183 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -117.989275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.989275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002835 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.496 local terms energy: -51.592290 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -2.582 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: 392 Temperature: 0.900000 Total energy: -227.302438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.302438 (E_RNA) where: Base-Base interactions energy: -145.439 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.063 local terms energy: -81.800504 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -19.983 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -227.513415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.513415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.513415 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.132 local terms energy: -70.873003 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -223.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960980 (E_RNA) where: Base-Base interactions energy: -151.488 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.531 local terms energy: -71.941822 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -19.343 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: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -210.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.730941 (E_RNA) where: Base-Base interactions energy: -141.898 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.087 local terms energy: -68.745784 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -15.908 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -188.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506428 (E_RNA) where: Base-Base interactions energy: -117.123 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.139 local terms energy: -71.244494 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.150000 Total energy: -188.790044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.790044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.843130 (E_RNA) where: Base-Base interactions energy: -126.445 where: short stacking energy: -53.106 Base-Backbone interact. energy: -0.240 local terms energy: -62.157692 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -12.490 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -156.343275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.456690 (E_RNA) where: Base-Base interactions energy: -94.172 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.637 local terms energy: -61.648163 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -6.675 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -149.907042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.907042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.939907 (E_RNA) where: Base-Base interactions energy: -95.455 where: short stacking energy: -48.136 Base-Backbone interact. energy: 0.161 local terms energy: -54.645613 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -7.877 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -131.020583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.020583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.123713 (E_RNA) where: Base-Base interactions energy: -78.191 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.441 local terms energy: -52.491716 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -9.060 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -114.599434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.599434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721197 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.477 local terms energy: -45.718319 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.195 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -231.708945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.708945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.726649 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.018 local terms energy: -81.339673 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -20.549 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: 393 Temperature: 0.950000 Total energy: -226.908698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.908698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.908698 (E_RNA) where: Base-Base interactions energy: -152.856 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.005 local terms energy: -74.047994 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -19.091 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -224.844781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.844781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.969379 (E_RNA) where: Base-Base interactions energy: -146.266 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.073 local terms energy: -78.630568 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -15.695 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -230.335679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.335679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.389317 (E_RNA) where: Base-Base interactions energy: -153.237 where: short stacking energy: -76.412 Base-Backbone interact. energy: 0.555 local terms energy: -77.707088 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -22.537 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -191.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511896 (E_RNA) where: Base-Base interactions energy: -125.265 where: short stacking energy: -52.178 Base-Backbone interact. energy: -0.179 local terms energy: -66.067900 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_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: -173.336337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.336337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.336337 (E_RNA) where: Base-Base interactions energy: -109.648 where: short stacking energy: -49.184 Base-Backbone interact. energy: -0.120 local terms energy: -63.568588 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: -0.000 (S_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: 393 Temperature: 1.200000 Total energy: -150.123020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.123020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.123020 (E_RNA) where: Base-Base interactions energy: -98.606 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.229 local terms energy: -51.287759 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -4.102 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -145.518306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.518306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.664863 (E_RNA) where: Base-Base interactions energy: -78.509 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.030 local terms energy: -67.126139 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -122.159290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.159290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679151 (E_RNA) where: Base-Base interactions energy: -74.548 where: short stacking energy: -32.375 Base-Backbone interact. energy: -0.285 local terms energy: -48.845832 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -109.369103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.538929 (E_RNA) where: Base-Base interactions energy: -68.334 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.461 local terms energy: -40.743556 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -2.414 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -230.956531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.956531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.958965 (E_RNA) where: Base-Base interactions energy: -153.751 where: short stacking energy: -70.586 Base-Backbone interact. energy: -0.546 local terms energy: -76.661495 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -18.793 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -238.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381827 (E_RNA) where: Base-Base interactions energy: -149.457 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.002 local terms energy: -88.922110 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -24.056 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -218.469594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.469594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.591594 (E_RNA) where: Base-Base interactions energy: -142.529 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.117 local terms energy: -75.944869 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -219.754657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.754657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.754657 (E_RNA) where: Base-Base interactions energy: -153.181 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.154 local terms energy: -66.419830 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -13.911 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -202.875713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.875713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.875713 (E_RNA) where: Base-Base interactions energy: -134.591 where: short stacking energy: -57.658 Base-Backbone interact. energy: -0.105 local terms energy: -68.179502 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -17.468 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -162.714020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.714020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.714020 (E_RNA) where: Base-Base interactions energy: -100.027 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.031 local terms energy: -62.656336 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -145.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.319741 (E_RNA) where: Base-Base interactions energy: -90.077 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.515 local terms energy: -54.727857 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -9.604 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -157.510448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.510448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.558716 (E_RNA) where: Base-Base interactions energy: -104.756 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.211 local terms energy: -52.591241 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -10.469 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: 394 Temperature: 1.300000 Total energy: -136.345944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.345944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.377390 (E_RNA) where: Base-Base interactions energy: -82.656 where: short stacking energy: -39.559 Base-Backbone interact. energy: -1.358 local terms energy: -52.363120 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -8.146 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -132.595878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.595878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.595878 (E_RNA) where: Base-Base interactions energy: -83.974 where: short stacking energy: -38.620 Base-Backbone interact. energy: -1.164 local terms energy: -47.458030 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -6.678 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -6.536 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -226.032809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.032809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.033732 (E_RNA) where: Base-Base interactions energy: -151.655 where: short stacking energy: -72.735 Base-Backbone interact. energy: -0.021 local terms energy: -74.357701 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -16.934 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -227.116141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.142141 (E_RNA) where: Base-Base interactions energy: -143.505 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.001 local terms energy: -83.636255 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -21.151 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -224.892309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.892309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.031999 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -75.707 Base-Backbone interact. energy: -0.068 local terms energy: -78.057858 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.542 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -217.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047880 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.005 local terms energy: -72.447177 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -19.343 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -204.344255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.344255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.403103 (E_RNA) where: Base-Base interactions energy: -131.196 where: short stacking energy: -57.752 Base-Backbone interact. energy: -0.610 local terms energy: -72.597482 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -15.778 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -138.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.690333 (E_RNA) where: Base-Base interactions energy: -80.956 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.013 local terms energy: -57.720821 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -8.521 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -146.426737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.426737 (E_RNA) where: Base-Base interactions energy: -82.571 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.327 local terms energy: -63.528442 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -170.387439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.387439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.399712 (E_RNA) where: Base-Base interactions energy: -105.385 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.117 local terms energy: -64.897142 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -11.221 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: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -141.271427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.271427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.271427 (E_RNA) where: Base-Base interactions energy: -86.603 where: short stacking energy: -49.960 Base-Backbone interact. energy: 1.630 local terms energy: -56.297692 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -7.957 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -118.306958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.306958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.349815 (E_RNA) where: Base-Base interactions energy: -57.444 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.235 local terms energy: -60.670671 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.870 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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -231.143512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.146656 (E_RNA) where: Base-Base interactions energy: -149.584 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.043 local terms energy: -81.519209 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.796 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -226.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.806783 (E_RNA) where: Base-Base interactions energy: -143.196 where: short stacking energy: -71.982 Base-Backbone interact. energy: -0.012 local terms energy: -83.598940 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -22.333 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -222.092969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.141133 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.021 local terms energy: -79.900133 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -23.092 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: 396 Temperature: 1.050000 Total energy: -211.680190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.680190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.680190 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.010 local terms energy: -71.990507 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: -0.000 (S_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: 396 Temperature: 1.100000 Total energy: -151.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.372931 (E_RNA) where: Base-Base interactions energy: -94.492 where: short stacking energy: -44.567 Base-Backbone interact. energy: -0.420 local terms energy: -56.461684 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -193.170448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.170448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.176980 (E_RNA) where: Base-Base interactions energy: -122.497 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.327 local terms energy: -70.353688 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -14.482 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: 396 Temperature: 1.200000 Total energy: -166.468557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.468557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.605476 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.006 local terms energy: -59.745123 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -8.674 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -128.900024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.900024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.936797 (E_RNA) where: Base-Base interactions energy: -72.742 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.042 local terms energy: -56.152871 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -7.582 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: 396 Temperature: 1.300000 Total energy: -146.386507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.386507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.386507 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -46.672 Base-Backbone interact. energy: -0.231 local terms energy: -45.139977 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -0.941 tors. eta vs tors. theta energy: -6.937 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -119.347433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.347433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.373698 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.729 local terms energy: -50.186546 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -2.981 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -233.454670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.454670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.656899 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.005 local terms energy: -83.734321 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -21.952 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -216.094441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.097596 (E_RNA) where: Base-Base interactions energy: -145.625 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.059 local terms energy: -70.413496 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -18.481 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -218.358867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.365239 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.080 local terms energy: -77.346589 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -17.922 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -220.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.169876 (E_RNA) where: Base-Base interactions energy: -138.467 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.055 local terms energy: -82.648398 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -21.007 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -162.203743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.203743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.417929 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -53.252 Base-Backbone interact. energy: -0.175 local terms energy: -66.911398 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -13.449 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -195.646978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.646978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685009 (E_RNA) where: Base-Base interactions energy: -119.878 where: short stacking energy: -63.278 Base-Backbone interact. energy: 0.934 local terms energy: -76.740565 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -20.088 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: 397 Temperature: 1.200000 Total energy: -196.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.935514 (E_RNA) where: Base-Base interactions energy: -126.094 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.978 local terms energy: -69.863160 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -17.797 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -125.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.511138 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -40.286 Base-Backbone interact. energy: 0.272 local terms energy: -56.655175 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -7.489 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -124.988355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.048117 (E_RNA) where: Base-Base interactions energy: -76.501 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.672 local terms energy: -47.875756 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -10.402 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -5.847 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -127.230133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230133 (E_RNA) where: Base-Base interactions energy: -67.735 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.559 local terms energy: -58.935519 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -7.652 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: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -230.682412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.682412 (E_RNA) where: Base-Base interactions energy: -146.657 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.046 local terms energy: -83.979843 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -222.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.204391 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.028 local terms energy: -72.343715 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -18.293 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: 398 Temperature: 1.000000 Total energy: -219.748355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.748355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.748355 (E_RNA) where: Base-Base interactions energy: -147.495 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.642 local terms energy: -71.610580 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: -0.000 (S_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: 398 Temperature: 1.050000 Total energy: -225.683437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.737905 (E_RNA) where: Base-Base interactions energy: -147.530 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.074 local terms energy: -78.133895 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.242 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: 398 Temperature: 1.100000 Total energy: -193.793264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.793264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.802081 (E_RNA) where: Base-Base interactions energy: -118.514 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.012 local terms energy: -75.276141 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -18.270 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -176.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.972966 (E_RNA) where: Base-Base interactions energy: -110.806 where: short stacking energy: -50.136 Base-Backbone interact. energy: 0.784 local terms energy: -66.950991 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -10.815 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -141.599474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.599474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.954999 (E_RNA) where: Base-Base interactions energy: -84.163 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.160 local terms energy: -57.631882 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -10.114 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -147.162407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.162407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.199799 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.099 local terms energy: -55.381965 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -9.003 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.591 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -148.075299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.075299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.075299 (E_RNA) where: Base-Base interactions energy: -87.919 where: short stacking energy: -49.495 Base-Backbone interact. energy: -0.010 local terms energy: -60.146646 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -8.870 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: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -128.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.076243 (E_RNA) where: Base-Base interactions energy: -77.890 where: short stacking energy: -42.497 Base-Backbone interact. energy: 0.577 local terms energy: -50.763325 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -13.526 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -224.259739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352704 (E_RNA) where: Base-Base interactions energy: -148.836 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.894 local terms energy: -74.623176 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -20.696 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: 399 Temperature: 0.950000 Total energy: -232.435980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435980 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.043 local terms energy: -77.155484 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -19.850 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -224.748473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.748473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.772490 (E_RNA) where: Base-Base interactions energy: -144.260 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.540 local terms energy: -79.972643 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -20.689 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -209.818803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.818803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.858605 (E_RNA) where: Base-Base interactions energy: -128.142 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.005 local terms energy: -81.711106 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -18.556 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: 399 Temperature: 1.100000 Total energy: -212.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309784 (E_RNA) where: Base-Base interactions energy: -142.324 where: short stacking energy: -74.294 Base-Backbone interact. energy: -0.043 local terms energy: -69.942662 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -19.237 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -172.659848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.659848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.659848 (E_RNA) where: Base-Base interactions energy: -109.304 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.506 local terms energy: -62.850079 where: bonds (distance) C4'-P energy: -7.688 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -7.759 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -190.568242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.568242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.750535 (E_RNA) where: Base-Base interactions energy: -116.392 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.002 local terms energy: -74.356518 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -20.120 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -147.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.890563 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.700 local terms energy: -58.403911 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -9.400 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -140.734571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.734571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.734571 (E_RNA) where: Base-Base interactions energy: -79.951 where: short stacking energy: -50.016 Base-Backbone interact. energy: 0.615 local terms energy: -61.398485 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -15.013 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -116.971403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.971403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252077 (E_RNA) where: Base-Base interactions energy: -62.698 where: short stacking energy: -38.132 Base-Backbone interact. energy: -1.647 local terms energy: -52.906747 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -8.141 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -5.914 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -228.080979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.080979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.122957 (E_RNA) where: Base-Base interactions energy: -145.011 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.040 local terms energy: -83.071120 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -21.486 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -236.053495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.053495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.053495 (E_RNA) where: Base-Base interactions energy: -151.630 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.031 local terms energy: -84.392186 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -19.484 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -231.081487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.081487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.098453 (E_RNA) where: Base-Base interactions energy: -155.223 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.005 local terms energy: -75.870301 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -22.321 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -217.894113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.894113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.903299 (E_RNA) where: Base-Base interactions energy: -144.940 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.102 local terms energy: -72.860977 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -16.418 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: 400 Temperature: 1.100000 Total energy: -208.125574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125574 (E_RNA) where: Base-Base interactions energy: -131.617 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.005 local terms energy: -76.503406 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -16.270 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -158.851052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.851052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.851052 (E_RNA) where: Base-Base interactions energy: -88.586 where: short stacking energy: -49.374 Base-Backbone interact. energy: -0.163 local terms energy: -70.101682 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -11.815 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -200.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.890314 (E_RNA) where: Base-Base interactions energy: -124.400 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.078 local terms energy: -76.412915 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_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: -144.921554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.921554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.962485 (E_RNA) where: Base-Base interactions energy: -89.842 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.106 local terms energy: -55.014588 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -5.748 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -156.757027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.757027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.727111 (E_RNA) where: Base-Base interactions energy: -100.161 where: short stacking energy: -55.077 Base-Backbone interact. energy: -0.331 local terms energy: -57.235108 where: bonds (distance) C4'-P energy: -8.348 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -129.625313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.625313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.801954 (E_RNA) where: Base-Base interactions energy: -72.734 where: short stacking energy: -41.737 Base-Backbone interact. energy: -0.097 local terms energy: -56.971148 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -6.286 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: 401 Temperature: 0.900000 Total energy: -232.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.746711 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.241 local terms energy: -83.760736 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -19.982 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -234.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129512 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.003 local terms energy: -73.479793 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -234.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336465 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.002 local terms energy: -84.861299 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -24.932 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -209.541615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.541615 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.077 local terms energy: -72.901396 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -217.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.392538 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.452 local terms energy: -69.882452 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.187 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -162.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.949079 (E_RNA) where: Base-Base interactions energy: -96.666 where: short stacking energy: -53.588 Base-Backbone interact. energy: -1.024 local terms energy: -65.259243 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -8.586 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -158.222517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.222517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222517 (E_RNA) where: Base-Base interactions energy: -87.745 where: short stacking energy: -42.781 Base-Backbone interact. energy: -0.116 local terms energy: -70.361476 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -10.650 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -156.468274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.468274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.468274 (E_RNA) where: Base-Base interactions energy: -95.551 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.195 local terms energy: -60.722149 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_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: -156.233228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.233228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.364981 (E_RNA) where: Base-Base interactions energy: -93.683 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.082 local terms energy: -62.599404 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -13.562 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -104.921920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.921920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.014043 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.565 local terms energy: -43.172616 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -1.365 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -227.222083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.222083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.243632 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.036 local terms energy: -78.008645 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -19.155 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -225.618570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.618570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.618570 (E_RNA) where: Base-Base interactions energy: -150.937 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.470 local terms energy: -74.211645 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_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: -220.220361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.220361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.389444 (E_RNA) where: Base-Base interactions energy: -137.211 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.021 local terms energy: -83.157541 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -23.893 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -217.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675529 (E_RNA) where: Base-Base interactions energy: -133.095 where: short stacking energy: -57.069 Base-Backbone interact. energy: -0.018 local terms energy: -84.562573 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.100000 Total energy: -176.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.078180 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.002 local terms energy: -65.136225 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -15.345 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -203.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.012067 (E_RNA) where: Base-Base interactions energy: -138.119 where: short stacking energy: -62.328 Base-Backbone interact. energy: -0.074 local terms energy: -65.818691 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -15.174 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -163.229299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.229299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.234767 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.087 local terms energy: -70.285988 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -12.234 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -136.660319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.660319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.660319 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.185 local terms energy: -55.417797 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -3.962 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -97.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680643 (E_RNA) where: Base-Base interactions energy: -45.766 where: short stacking energy: -24.776 Base-Backbone interact. energy: -0.018 local terms energy: -51.895846 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -1.794 tors. eta vs tors. theta energy: -8.271 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: 402 Temperature: 1.350000 Total energy: -136.389930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.389930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.482777 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.158 local terms energy: -51.116181 where: bonds (distance) C4'-P energy: -4.445 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -11.787 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -234.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900967 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.152 local terms energy: -76.436604 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -18.206 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: 403 Temperature: 0.950000 Total energy: -227.860046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.860046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.860046 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.013 local terms energy: -83.140998 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.464 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -219.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.825207 (E_RNA) where: Base-Base interactions energy: -137.753 where: short stacking energy: -68.243 Base-Backbone interact. energy: 0.224 local terms energy: -82.296140 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.542 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -213.588772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.588772 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.003 local terms energy: -70.804195 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 1.100000 Total energy: -164.465491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.472741 (E_RNA) where: Base-Base interactions energy: -102.738 where: short stacking energy: -62.091 Base-Backbone interact. energy: -0.006 local terms energy: -61.728572 where: bonds (distance) C4'-P energy: -8.261 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -13.610 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -197.612771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.612771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.639167 (E_RNA) where: Base-Base interactions energy: -125.731 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.008 local terms energy: -71.900051 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -19.244 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: 403 Temperature: 1.200000 Total energy: -138.940857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.940857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.940857 (E_RNA) where: Base-Base interactions energy: -91.887 where: short stacking energy: -33.373 Base-Backbone interact. energy: -1.265 local terms energy: -45.788823 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -3.579 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 1.250000 Total energy: -138.648312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.648312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.648312 (E_RNA) where: Base-Base interactions energy: -86.043 where: short stacking energy: -39.106 Base-Backbone interact. energy: -1.000 local terms energy: -51.604641 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -9.763 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 1.300000 Total energy: -97.310003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460717 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -27.093 Base-Backbone interact. energy: -0.064 local terms energy: -52.081572 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -1.642 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -141.770926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.770926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.862962 (E_RNA) where: Base-Base interactions energy: -81.625 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.256 local terms energy: -59.982588 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -9.126 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -229.217243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.217243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.217243 (E_RNA) where: Base-Base interactions energy: -145.186 where: short stacking energy: -69.409 Base-Backbone interact. energy: -0.067 local terms energy: -83.964592 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -21.240 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: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -228.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.749046 (E_RNA) where: Base-Base interactions energy: -150.637 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.022 local terms energy: -78.089615 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -19.651 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -227.549120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557343 (E_RNA) where: Base-Base interactions energy: -147.626 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.001 local terms energy: -79.930035 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.809 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -218.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.499323 (E_RNA) where: Base-Base interactions energy: -138.115 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.582 local terms energy: -79.802513 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.525 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: 404 Temperature: 1.100000 Total energy: -175.492234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.492234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.513633 (E_RNA) where: Base-Base interactions energy: -119.063 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.242 local terms energy: -56.208660 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -7.084 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: 404 Temperature: 1.150000 Total energy: -180.323718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.384034 (E_RNA) where: Base-Base interactions energy: -108.439 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.370 local terms energy: -71.574963 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -16.148 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -147.426484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.426484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.426484 (E_RNA) where: Base-Base interactions energy: -83.898 where: short stacking energy: -34.907 Base-Backbone interact. energy: -0.038 local terms energy: -63.490637 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -127.726438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.726438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.726438 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.416 local terms energy: -60.949543 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.427 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -130.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.718776 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.258 local terms energy: -57.069657 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -6.179 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -127.051938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.051938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.062157 (E_RNA) where: Base-Base interactions energy: -69.157 where: short stacking energy: -34.023 Base-Backbone interact. energy: 0.266 local terms energy: -58.171022 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -7.848 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: 405 Temperature: 0.900000 Total energy: -226.164653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.164653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173125 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.229 local terms energy: -72.705019 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -18.629 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: 405 Temperature: 0.950000 Total energy: -225.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602423 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.419 local terms energy: -77.874897 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -21.577 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -223.050472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.078838 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -70.452 Base-Backbone interact. energy: -0.028 local terms energy: -78.429739 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -211.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.431926 (E_RNA) where: Base-Base interactions energy: -132.417 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.113 local terms energy: -78.902446 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -19.938 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -176.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.994141 (E_RNA) where: Base-Base interactions energy: -111.298 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.167 local terms energy: -65.528487 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: -0.000 (S_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: 405 Temperature: 1.150000 Total energy: -197.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.954778 (E_RNA) where: Base-Base interactions energy: -120.455 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.113 local terms energy: -77.386513 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -16.323 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -126.099767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.256158 (E_RNA) where: Base-Base interactions energy: -77.456 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.155 local terms energy: -48.645379 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -0.084 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -140.256715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.256715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.475433 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.406 local terms energy: -57.269931 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.401 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -147.640513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.640513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.672003 (E_RNA) where: Base-Base interactions energy: -85.985 where: short stacking energy: -42.767 Base-Backbone interact. energy: -0.121 local terms energy: -61.566707 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -7.977 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: 405 Temperature: 1.350000 Total energy: -123.469492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.469492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.469492 (E_RNA) where: Base-Base interactions energy: -65.770 where: short stacking energy: -26.292 Base-Backbone interact. energy: -0.355 local terms energy: -57.345183 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: -0.000 (S_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: -239.123604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187018 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.002 local terms energy: -81.689499 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -21.942 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -230.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.694316 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.076 local terms energy: -76.550987 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -212.634719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634719 (E_RNA) where: Base-Base interactions energy: -143.913 where: short stacking energy: -59.247 Base-Backbone interact. energy: -0.619 local terms energy: -68.102995 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -207.714291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.714291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.714291 (E_RNA) where: Base-Base interactions energy: -137.103 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.313 local terms energy: -70.298446 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 1.100000 Total energy: -201.967544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.967544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.008909 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.056 local terms energy: -72.479424 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -16.942 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -183.391671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.391671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.420091 (E_RNA) where: Base-Base interactions energy: -114.902 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.447 local terms energy: -68.071049 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -9.769 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -180.689357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.689357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.689357 (E_RNA) where: Base-Base interactions energy: -119.080 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.963 local terms energy: -60.646108 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -13.080 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -153.159463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.159463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.167042 (E_RNA) where: Base-Base interactions energy: -95.384 where: short stacking energy: -46.349 Base-Backbone interact. energy: -1.143 local terms energy: -56.640171 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -7.637 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -138.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.286289 (E_RNA) where: Base-Base interactions energy: -90.676 where: short stacking energy: -41.544 Base-Backbone interact. energy: -0.037 local terms energy: -47.573627 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -9.515 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -6.229 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -138.235382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313625 (E_RNA) where: Base-Base interactions energy: -77.289 where: short stacking energy: -41.904 Base-Backbone interact. energy: -0.092 local terms energy: -60.932981 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -7.428 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -232.475669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.475669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.475669 (E_RNA) where: Base-Base interactions energy: -155.778 where: short stacking energy: -70.493 Base-Backbone interact. energy: 0.255 local terms energy: -76.953056 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -226.650153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.650153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.666257 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.034 local terms energy: -67.717178 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -19.117 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -225.105843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.105843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.107516 (E_RNA) where: Base-Base interactions energy: -148.075 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.296 local terms energy: -76.736385 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.118 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: 407 Temperature: 1.050000 Total energy: -209.223654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.223654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262418 (E_RNA) where: Base-Base interactions energy: -134.707 where: short stacking energy: -59.338 Base-Backbone interact. energy: -0.319 local terms energy: -74.235604 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -14.972 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -194.705750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755892 (E_RNA) where: Base-Base interactions energy: -123.097 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.008 local terms energy: -71.651377 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -17.615 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: 407 Temperature: 1.150000 Total energy: -184.489565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.489565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.500059 (E_RNA) where: Base-Base interactions energy: -117.532 where: short stacking energy: -50.382 Base-Backbone interact. energy: -0.009 local terms energy: -66.958284 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -13.648 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -200.871472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.871472 (E_RNA) where: Base-Base interactions energy: -130.308 where: short stacking energy: -68.477 Base-Backbone interact. energy: -0.008 local terms energy: -70.555454 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -16.807 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -148.220653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220653 (E_RNA) where: Base-Base interactions energy: -88.614 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.114 local terms energy: -59.492316 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -3.874 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -127.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.503010 (E_RNA) where: Base-Base interactions energy: -70.956 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.762 local terms energy: -55.784667 where: bonds (distance) C4'-P energy: -10.597 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -5.716 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -132.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.457540 (E_RNA) where: Base-Base interactions energy: -80.455 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.463 local terms energy: -51.539384 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 0.900000 Total energy: -234.159257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.159257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.159257 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.006 local terms energy: -88.377718 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -220.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.809685 (E_RNA) where: Base-Base interactions energy: -145.472 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.468 local terms energy: -74.869735 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -20.006 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: 408 Temperature: 1.000000 Total energy: -221.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.347881 (E_RNA) where: Base-Base interactions energy: -143.491 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.742 local terms energy: -77.114571 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -19.096 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -215.035725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.035725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.035725 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.015 local terms energy: -77.314696 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -17.786 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -203.326062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.326062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.886235 (E_RNA) where: Base-Base interactions energy: -127.786 where: short stacking energy: -68.832 Base-Backbone interact. energy: -0.000 local terms energy: -77.099530 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -184.769907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.769907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.769907 (E_RNA) where: Base-Base interactions energy: -118.264 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.951 local terms energy: -65.554604 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -13.896 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -188.852487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.852487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.490834 (E_RNA) where: Base-Base interactions energy: -117.040 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.021 local terms energy: -72.429166 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -15.947 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -163.433468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.433468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.585328 (E_RNA) where: Base-Base interactions energy: -103.173 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.088 local terms energy: -60.324360 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -13.142 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -170.108841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.108841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.108841 (E_RNA) where: Base-Base interactions energy: -121.133 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.592 local terms energy: -48.383482 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -0.584 tors. eta vs tors. theta energy: -13.961 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -128.170506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.170506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.170506 (E_RNA) where: Base-Base interactions energy: -79.572 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.166 local terms energy: -48.433324 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -4.084 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -232.981428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.007122 (E_RNA) where: Base-Base interactions energy: -154.025 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.008 local terms energy: -78.974382 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -19.759 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: 409 Temperature: 0.950000 Total energy: -228.612753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.612753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655612 (E_RNA) where: Base-Base interactions energy: -147.355 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.034 local terms energy: -81.267007 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -23.339 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -215.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.690756 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.097 local terms energy: -71.468047 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -16.991 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: 409 Temperature: 1.050000 Total energy: -221.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.507942 (E_RNA) where: Base-Base interactions energy: -148.943 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.056 local terms energy: -72.508498 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.971 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: 409 Temperature: 1.100000 Total energy: -190.323084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.323084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.498503 (E_RNA) where: Base-Base interactions energy: -130.951 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.399 local terms energy: -59.147989 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -194.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.944926 (E_RNA) where: Base-Base interactions energy: -134.260 where: short stacking energy: -63.728 Base-Backbone interact. energy: 1.270 local terms energy: -62.955773 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -155.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.031458 (E_RNA) where: Base-Base interactions energy: -90.854 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.215 local terms energy: -64.961785 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -6.852 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: 409 Temperature: 1.250000 Total energy: -143.244534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244534 (E_RNA) where: Base-Base interactions energy: -87.274 where: short stacking energy: -47.332 Base-Backbone interact. energy: 0.003 local terms energy: -55.973422 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -10.542 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -133.843486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.843486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.843486 (E_RNA) where: Base-Base interactions energy: -75.048 where: short stacking energy: -40.380 Base-Backbone interact. energy: 0.404 local terms energy: -59.199897 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -6.726 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -125.845935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.845935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.942474 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -42.331 Base-Backbone interact. energy: -0.242 local terms energy: -40.869845 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -1.000 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -233.182702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.182702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.184605 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -73.919 Base-Backbone interact. energy: -0.012 local terms energy: -77.560400 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -22.964 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -215.447063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.447063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.447063 (E_RNA) where: Base-Base interactions energy: -138.558 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.009 local terms energy: -76.879848 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -19.255 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -229.684550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.684550 (E_RNA) where: Base-Base interactions energy: -153.591 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.015 local terms energy: -76.078700 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -211.406859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.494586 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.205 local terms energy: -69.169609 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -15.723 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -196.390699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.390699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.350707 (E_RNA) where: Base-Base interactions energy: -126.499 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.005 local terms energy: -70.846682 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.960 (S_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: 410 Temperature: 1.150000 Total energy: -193.639086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.639086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.639086 (E_RNA) where: Base-Base interactions energy: -120.199 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.074 local terms energy: -73.365899 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.200000 Total energy: -163.509640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509854 (E_RNA) where: Base-Base interactions energy: -93.209 where: short stacking energy: -49.791 Base-Backbone interact. energy: 0.329 local terms energy: -70.629957 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -13.830 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -150.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.095800 (E_RNA) where: Base-Base interactions energy: -102.899 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.027 local terms energy: -47.169649 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -10.000 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -124.182291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.182291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226049 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.232 local terms energy: -51.807710 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -1.484 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -119.272828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.272828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328037 (E_RNA) where: Base-Base interactions energy: -69.831 where: short stacking energy: -38.835 Base-Backbone interact. energy: 1.482 local terms energy: -50.979594 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -2.836 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -223.034262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145203 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -71.697 Base-Backbone interact. energy: -0.528 local terms energy: -82.226127 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -24.406 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -227.271858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303279 (E_RNA) where: Base-Base interactions energy: -149.066 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.116 local terms energy: -78.121236 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -22.891 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: 411 Temperature: 1.000000 Total energy: -217.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.646091 (E_RNA) where: Base-Base interactions energy: -144.676 where: short stacking energy: -60.962 Base-Backbone interact. energy: -0.047 local terms energy: -72.923634 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -20.075 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -214.890933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.890933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594868 (E_RNA) where: Base-Base interactions energy: -136.436 where: short stacking energy: -76.556 Base-Backbone interact. energy: 0.420 local terms energy: -79.579082 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.704 (S_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: 411 Temperature: 1.100000 Total energy: -205.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.335466 (E_RNA) where: Base-Base interactions energy: -139.166 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.439 local terms energy: -66.729847 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -196.391010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.391010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.410847 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -56.954 Base-Backbone interact. energy: -0.029 local terms energy: -66.827568 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -15.247 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: 411 Temperature: 1.200000 Total energy: -151.103101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.103101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.116445 (E_RNA) where: Base-Base interactions energy: -87.535 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.117 local terms energy: -63.464936 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -13.879 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: 411 Temperature: 1.250000 Total energy: -150.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.115353 (E_RNA) where: Base-Base interactions energy: -98.512 where: short stacking energy: -49.120 Base-Backbone interact. energy: 0.538 local terms energy: -52.141065 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -5.281 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: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -143.917944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.888713 (E_RNA) where: Base-Base interactions energy: -86.219 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.497 local terms energy: -58.171817 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -130.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788993 (E_RNA) where: Base-Base interactions energy: -76.569 where: short stacking energy: -40.077 Base-Backbone interact. energy: -0.089 local terms energy: -54.131425 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -6.582 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -233.567676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.567676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580556 (E_RNA) where: Base-Base interactions energy: -151.668 where: short stacking energy: -80.104 Base-Backbone interact. energy: -0.017 local terms energy: -81.895309 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.541 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: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -234.390185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.641920 (E_RNA) where: Base-Base interactions energy: -153.923 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.004 local terms energy: -80.714656 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -20.838 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: 412 Temperature: 1.000000 Total energy: -219.930573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.769018 (E_RNA) where: Base-Base interactions energy: -150.723 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.006 local terms energy: -70.039641 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -205.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.391013 (E_RNA) where: Base-Base interactions energy: -136.101 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.056 local terms energy: -69.233199 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -15.998 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -207.222779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.222779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.222779 (E_RNA) where: Base-Base interactions energy: -133.037 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.287 local terms energy: -73.898634 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.150000 Total energy: -193.525220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.525220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.970836 (E_RNA) where: Base-Base interactions energy: -116.302 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.752 local terms energy: -76.917021 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -150.329506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329506 (E_RNA) where: Base-Base interactions energy: -84.970 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.163 local terms energy: -65.196974 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -9.725 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -141.637700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.637700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.637700 (E_RNA) where: Base-Base interactions energy: -93.502 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.241 local terms energy: -47.895238 where: bonds (distance) C4'-P energy: -9.031 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -175.312520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.312520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360097 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.430 local terms energy: -55.303014 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -10.629 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: 412 Temperature: 1.350000 Total energy: -131.679786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.679786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.679786 (E_RNA) where: Base-Base interactions energy: -69.201 where: short stacking energy: -28.640 Base-Backbone interact. energy: 0.346 local terms energy: -62.825218 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -4.259 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: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -230.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.360607 (E_RNA) where: Base-Base interactions energy: -153.454 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.005 local terms energy: -76.901015 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -25.643 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -216.911868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.911868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.669284 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.007 local terms energy: -80.212477 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.461 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -210.898266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.968579 (E_RNA) where: Base-Base interactions energy: -135.356 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.072 local terms energy: -75.541501 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -14.879 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -211.240811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.392281 (E_RNA) where: Base-Base interactions energy: -134.261 where: short stacking energy: -63.664 Base-Backbone interact. energy: -0.101 local terms energy: -77.030419 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -15.924 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: 413 Temperature: 1.100000 Total energy: -209.162069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.162069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.162069 (E_RNA) where: Base-Base interactions energy: -141.673 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.427 local terms energy: -67.061532 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -16.544 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -200.076677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.081230 (E_RNA) where: Base-Base interactions energy: -132.787 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.004 local terms energy: -67.290593 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -15.416 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -146.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.541793 (E_RNA) where: Base-Base interactions energy: -90.864 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.321 local terms energy: -55.356444 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -6.662 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -181.232955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.232955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.276111 (E_RNA) where: Base-Base interactions energy: -119.942 where: short stacking energy: -53.489 Base-Backbone interact. energy: -0.427 local terms energy: -60.906740 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -14.992 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: 413 Temperature: 1.300000 Total energy: -148.844688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.844688 (E_RNA) where: Base-Base interactions energy: -98.504 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.052 local terms energy: -50.288579 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -5.005 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -128.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.245969 (E_RNA) where: Base-Base interactions energy: -75.893 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.234 local terms energy: -52.119367 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -9.170 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: 414 Temperature: 0.900000 Total energy: -229.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760136 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.084 local terms energy: -80.901076 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -18.248 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: 414 Temperature: 0.950000 Total energy: -212.052883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.052883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.379734 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -73.441 Base-Backbone interact. energy: -0.002 local terms energy: -76.894645 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -217.221291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.221291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.344095 (E_RNA) where: Base-Base interactions energy: -143.125 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.164 local terms energy: -74.055600 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -19.499 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -212.755179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.755179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.764914 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.034 local terms energy: -80.211177 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -22.188 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -204.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441098 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -58.221 Base-Backbone interact. energy: -0.305 local terms energy: -72.158931 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.091 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -172.686204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.686204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.733521 (E_RNA) where: Base-Base interactions energy: -101.204 where: short stacking energy: -47.887 Base-Backbone interact. energy: 0.577 local terms energy: -72.105634 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -12.577 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -177.534481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.534481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.702670 (E_RNA) where: Base-Base interactions energy: -106.595 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.037 local terms energy: -71.070578 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -17.348 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -167.852069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.852069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.186919 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.015 local terms energy: -61.299376 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -12.351 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -119.010965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.010965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.023257 (E_RNA) where: Base-Base interactions energy: -69.569 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.044 local terms energy: -49.409562 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -9.621 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: 414 Temperature: 1.350000 Total energy: -123.704922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.704922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.723701 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -39.326 Base-Backbone interact. energy: 1.583 local terms energy: -50.818925 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -2.159 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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -222.090018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.090018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.171914 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -70.870 Base-Backbone interact. energy: -0.071 local terms energy: -72.642553 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -17.010 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -221.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.781167 (E_RNA) where: Base-Base interactions energy: -143.942 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.019 local terms energy: -77.820186 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.814 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -189.260617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.260617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.087937 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -63.405 Base-Backbone interact. energy: 0.199 local terms energy: -74.047984 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -213.797294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.866562 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.001 local terms energy: -65.771417 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -20.860 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -201.449131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.449131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.591912 (E_RNA) where: Base-Base interactions energy: -136.754 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.298 local terms energy: -64.539935 where: bonds (distance) C4'-P energy: -8.037 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -19.827 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -199.009246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.009246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.103873 (E_RNA) where: Base-Base interactions energy: -126.116 where: short stacking energy: -52.195 Base-Backbone interact. energy: -0.992 local terms energy: -71.996186 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -13.062 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -189.869895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.930441 (E_RNA) where: Base-Base interactions energy: -148.957 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.677 local terms energy: -40.295993 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: 2.043 tors. eta vs tors. theta energy: -12.859 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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -136.873145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.873145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873145 (E_RNA) where: Base-Base interactions energy: -75.453 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.437 local terms energy: -60.982850 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -1.576 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -119.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458807 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.088 local terms energy: -54.084197 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -4.120 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -114.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.813720 (E_RNA) where: Base-Base interactions energy: -58.053 where: short stacking energy: -29.130 Base-Backbone interact. energy: -0.254 local terms energy: -56.506775 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -1.185 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: 416 Temperature: 0.900000 Total energy: -230.012316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.012316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.048801 (E_RNA) where: Base-Base interactions energy: -150.096 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.001 local terms energy: -79.952033 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.893 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -222.193799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.193799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.193799 (E_RNA) where: Base-Base interactions energy: -139.920 where: short stacking energy: -72.088 Base-Backbone interact. energy: -0.109 local terms energy: -82.164565 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 1.000000 Total energy: -215.276303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.276303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.280589 (E_RNA) where: Base-Base interactions energy: -132.297 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.339 local terms energy: -82.644817 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -17.439 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -195.824455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.824455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.925458 (E_RNA) where: Base-Base interactions energy: -128.197 where: short stacking energy: -58.153 Base-Backbone interact. energy: -0.272 local terms energy: -67.456668 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -14.726 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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -189.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.139848 (E_RNA) where: Base-Base interactions energy: -118.642 where: short stacking energy: -65.652 Base-Backbone interact. energy: -0.157 local terms energy: -70.340693 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -17.542 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -201.782188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.782188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.841068 (E_RNA) where: Base-Base interactions energy: -127.529 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.101 local terms energy: -74.211517 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.579 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -149.152434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.152434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.156056 (E_RNA) where: Base-Base interactions energy: -97.261 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.155 local terms energy: -51.739689 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -5.816 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: 416 Temperature: 1.250000 Total energy: -135.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.622270 (E_RNA) where: Base-Base interactions energy: -87.415 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.521 local terms energy: -47.686079 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -2.444 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -138.782306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.782306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.912651 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.240 local terms energy: -61.967480 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -9.821 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -120.298313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.298313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.298313 (E_RNA) where: Base-Base interactions energy: -64.278 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.044 local terms energy: -55.975888 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -230.059252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.059252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.231201 (E_RNA) where: Base-Base interactions energy: -150.208 where: short stacking energy: -81.655 Base-Backbone interact. energy: -0.000 local terms energy: -80.023515 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -21.573 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -216.955155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.955155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.955155 (E_RNA) where: Base-Base interactions energy: -138.533 where: short stacking energy: -68.134 Base-Backbone interact. energy: 0.093 local terms energy: -78.514638 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_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: -220.496793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.496793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.496793 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -69.163 Base-Backbone interact. energy: 1.230 local terms energy: -81.330172 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -20.331 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -206.424480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.424480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.424480 (E_RNA) where: Base-Base interactions energy: -123.678 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.047 local terms energy: -82.699311 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -17.414 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -184.224777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.224777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.224777 (E_RNA) where: Base-Base interactions energy: -122.796 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.125 local terms energy: -61.303058 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -14.948 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -204.852043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.852043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.852043 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.376 local terms energy: -73.990800 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -17.127 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -156.413803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.413803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.449858 (E_RNA) where: Base-Base interactions energy: -92.939 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.859 local terms energy: -62.651545 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -10.287 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: 417 Temperature: 1.250000 Total energy: -145.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.836172 (E_RNA) where: Base-Base interactions energy: -81.069 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.224 local terms energy: -64.542970 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_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: -134.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.174086 (E_RNA) where: Base-Base interactions energy: -77.130 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.079 local terms energy: -56.965591 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -10.226 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -129.831597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.831597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.831597 (E_RNA) where: Base-Base interactions energy: -64.966 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.161 local terms energy: -64.704497 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -9.713 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -230.419666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.419666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.071138 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.041 local terms energy: -83.212708 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -220.109761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.109761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.127478 (E_RNA) where: Base-Base interactions energy: -142.072 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.005 local terms energy: -78.050616 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -18.379 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -230.295082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295082 (E_RNA) where: Base-Base interactions energy: -154.147 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.645 local terms energy: -75.503247 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -23.538 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -220.481520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.481520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.496457 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.164 local terms energy: -74.429311 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -17.551 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -193.589595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.811370 (E_RNA) where: Base-Base interactions energy: -122.959 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.109 local terms energy: -70.743541 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -15.321 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -199.011597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.024905 (E_RNA) where: Base-Base interactions energy: -127.872 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.230 local terms energy: -70.923070 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -14.688 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: 418 Temperature: 1.200000 Total energy: -151.660265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.666999 (E_RNA) where: Base-Base interactions energy: -88.614 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.368 local terms energy: -62.684963 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -5.999 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -188.878703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.878703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.896752 (E_RNA) where: Base-Base interactions energy: -121.865 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.061 local terms energy: -66.970715 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -14.912 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: 418 Temperature: 1.300000 Total energy: -126.095274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.095274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.095274 (E_RNA) where: Base-Base interactions energy: -72.224 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.092 local terms energy: -53.779015 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -9.754 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -139.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.003096 (E_RNA) where: Base-Base interactions energy: -81.684 where: short stacking energy: -36.655 Base-Backbone interact. energy: -0.151 local terms energy: -57.168292 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.505 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -232.301686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.301686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455752 (E_RNA) where: Base-Base interactions energy: -151.941 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.008 local terms energy: -80.507343 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -19.245 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -227.141217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.494044 (E_RNA) where: Base-Base interactions energy: -149.860 where: short stacking energy: -73.442 Base-Backbone interact. energy: -0.006 local terms energy: -77.628472 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -222.604025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812842 (E_RNA) where: Base-Base interactions energy: -141.972 where: short stacking energy: -74.823 Base-Backbone interact. energy: -0.003 local terms energy: -80.837377 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -21.508 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -212.650026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.650026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.756074 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -77.997 Base-Backbone interact. energy: 0.039 local terms energy: -77.130608 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -190.587567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.587567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.694650 (E_RNA) where: Base-Base interactions energy: -129.238 where: short stacking energy: -64.843 Base-Backbone interact. energy: 0.389 local terms energy: -61.844779 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -14.915 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -202.994818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.117500 (E_RNA) where: Base-Base interactions energy: -129.813 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.029 local terms energy: -74.275993 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 1.123 (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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -158.860761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.860761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.997709 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.264 local terms energy: -68.994954 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -10.699 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -145.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.883464 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.667 local terms energy: -50.938916 where: bonds (distance) C4'-P energy: -6.003 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -8.919 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -167.908636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.908636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.915677 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.015 local terms energy: -61.362509 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -13.301 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -115.870294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.870294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.488131 (E_RNA) where: Base-Base interactions energy: -66.979 where: short stacking energy: -37.479 Base-Backbone interact. energy: -1.019 local terms energy: -48.490866 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -8.531 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -216.521048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.521048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.530241 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -64.174 Base-Backbone interact. energy: 0.261 local terms energy: -74.036349 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -17.232 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -229.282461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.282461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.282461 (E_RNA) where: Base-Base interactions energy: -153.388 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.044 local terms energy: -75.850270 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -23.217 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -209.640433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.640433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.712727 (E_RNA) where: Base-Base interactions energy: -137.482 where: short stacking energy: -72.724 Base-Backbone interact. energy: -0.539 local terms energy: -72.692233 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 1.072 (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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -217.711452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711452 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.047 local terms energy: -77.119022 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -18.731 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -192.739112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.739112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.768039 (E_RNA) where: Base-Base interactions energy: -124.914 where: short stacking energy: -52.107 Base-Backbone interact. energy: 0.147 local terms energy: -68.001281 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -13.802 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -193.173464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.173464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.207257 (E_RNA) where: Base-Base interactions energy: -131.191 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.186 local terms energy: -61.830480 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -9.857 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -154.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.465898 (E_RNA) where: Base-Base interactions energy: -90.371 where: short stacking energy: -47.006 Base-Backbone interact. energy: -0.013 local terms energy: -64.082335 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -10.597 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -143.902981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.902981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.968351 (E_RNA) where: Base-Base interactions energy: -86.374 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.571 local terms energy: -57.023372 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -10.320 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -120.419737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.701037 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.771 local terms energy: -52.930656 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -1.639 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -133.515429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.515429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.602850 (E_RNA) where: Base-Base interactions energy: -88.981 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.015 local terms energy: -44.606247 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -11.154 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -231.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477512 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -69.291 Base-Backbone interact. energy: -0.001 local terms energy: -86.137086 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -20.922 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -236.037987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.037987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106960 (E_RNA) where: Base-Base interactions energy: -151.888 where: short stacking energy: -73.647 Base-Backbone interact. energy: -0.016 local terms energy: -84.203261 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -24.488 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -220.688935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.688935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.508912 (E_RNA) where: Base-Base interactions energy: -150.508 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.001 local terms energy: -70.999214 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -19.193 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -212.862498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.940660 (E_RNA) where: Base-Base interactions energy: -135.692 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.150 local terms energy: -77.099102 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -19.399 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -204.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.504627 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.149 local terms energy: -73.595838 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -18.313 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -191.129058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.129058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.163151 (E_RNA) where: Base-Base interactions energy: -118.369 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.049 local terms energy: -72.744824 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -19.222 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -170.080130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.080130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.178905 (E_RNA) where: Base-Base interactions energy: -105.591 where: short stacking energy: -40.939 Base-Backbone interact. energy: -0.425 local terms energy: -64.162335 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -12.471 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -128.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.587306 (E_RNA) where: Base-Base interactions energy: -82.880 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.704 local terms energy: -45.003338 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -4.805 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -3.335 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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -133.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.423339 (E_RNA) where: Base-Base interactions energy: -79.339 where: short stacking energy: -34.179 Base-Backbone interact. energy: -0.400 local terms energy: -53.684402 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -9.050 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -6.291 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: 421 Temperature: 1.350000 Total energy: -115.931857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.931857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931857 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.276 local terms energy: -53.723161 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -6.090 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -233.584489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.584489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.623169 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -68.131 Base-Backbone interact. energy: -0.078 local terms energy: -81.021964 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -22.601 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -225.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.564771 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.048 local terms energy: -79.870852 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -21.531 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -236.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851361 (E_RNA) where: Base-Base interactions energy: -157.536 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.014 local terms energy: -79.301419 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -23.577 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -210.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.615592 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.269 local terms energy: -71.869918 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -21.302 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: 422 Temperature: 1.100000 Total energy: -217.949493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.949493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.949493 (E_RNA) where: Base-Base interactions energy: -143.137 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.012 local terms energy: -74.800890 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -18.510 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -181.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.953654 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -50.449 Base-Backbone interact. energy: -0.400 local terms energy: -63.722012 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -14.050 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -145.953836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.953836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.096316 (E_RNA) where: Base-Base interactions energy: -79.327 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.174 local terms energy: -66.595212 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -11.306 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -122.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.285759 (E_RNA) where: Base-Base interactions energy: -68.650 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.241 local terms energy: -53.395067 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -2.895 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: 422 Temperature: 1.300000 Total energy: -136.054253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.054253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.058350 (E_RNA) where: Base-Base interactions energy: -73.976 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.180 local terms energy: -61.902068 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -8.162 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: 422 Temperature: 1.350000 Total energy: -122.151262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.151262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.151262 (E_RNA) where: Base-Base interactions energy: -75.722 where: short stacking energy: -37.425 Base-Backbone interact. energy: -0.444 local terms energy: -45.984766 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -2.349 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -233.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243249 (E_RNA) where: Base-Base interactions energy: -151.362 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.004 local terms energy: -81.877355 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -23.337 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -226.442800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.442800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.442800 (E_RNA) where: Base-Base interactions energy: -142.837 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.049 local terms energy: -83.556750 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -21.300 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -221.207074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.207074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.237218 (E_RNA) where: Base-Base interactions energy: -138.896 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.071 local terms energy: -82.271009 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -22.306 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -211.230562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230562 (E_RNA) where: Base-Base interactions energy: -141.716 where: short stacking energy: -63.987 Base-Backbone interact. energy: -0.275 local terms energy: -69.239638 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -201.137149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.153719 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.602 local terms energy: -67.407136 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -15.870 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -164.464014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.464014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.542032 (E_RNA) where: Base-Base interactions energy: -99.294 where: short stacking energy: -49.731 Base-Backbone interact. energy: 0.425 local terms energy: -65.672872 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -12.147 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -151.355932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.355932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.624550 (E_RNA) where: Base-Base interactions energy: -98.375 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.613 local terms energy: -52.636507 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -6.532 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -134.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.483604 (E_RNA) where: Base-Base interactions energy: -82.214 where: short stacking energy: -43.967 Base-Backbone interact. energy: -0.199 local terms energy: -52.070724 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -119.851292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.851292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.260585 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.476 local terms energy: -56.023312 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -134.818739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.818739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.838285 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.172 local terms energy: -55.956441 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -4.259 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -223.169475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510789 (E_RNA) where: Base-Base interactions energy: -142.563 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.029 local terms energy: -80.918538 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -222.580799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.580799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.580799 (E_RNA) where: Base-Base interactions energy: -146.130 where: short stacking energy: -71.844 Base-Backbone interact. energy: -0.144 local terms energy: -76.307333 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -19.332 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -221.229028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.229028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.325572 (E_RNA) where: Base-Base interactions energy: -144.749 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.180 local terms energy: -76.396522 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -19.311 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: 424 Temperature: 1.050000 Total energy: -208.988071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.988071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085978 (E_RNA) where: Base-Base interactions energy: -132.904 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.075 local terms energy: -76.106906 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -20.161 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -207.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547224 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -61.835 Base-Backbone interact. energy: 0.572 local terms energy: -71.009161 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -18.575 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: 424 Temperature: 1.150000 Total energy: -155.782582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.782582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.787161 (E_RNA) where: Base-Base interactions energy: -102.379 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.525 local terms energy: -52.882323 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -4.152 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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -133.997077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.997077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.134121 (E_RNA) where: Base-Base interactions energy: -76.667 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.611 local terms energy: -56.856255 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -7.213 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -147.184739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.184739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.226587 (E_RNA) where: Base-Base interactions energy: -85.176 where: short stacking energy: -50.112 Base-Backbone interact. energy: -0.285 local terms energy: -61.766160 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -11.988 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -137.096355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.096355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.131371 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.558 local terms energy: -54.231632 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -5.583 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: 424 Temperature: 1.350000 Total energy: -125.142142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.142142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.378718 (E_RNA) where: Base-Base interactions energy: -75.960 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.277 local terms energy: -50.141735 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -215.659909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.659909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.705593 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.028 local terms energy: -79.333838 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -224.539339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.539339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.557223 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.006 local terms energy: -75.705506 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -19.572 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: 425 Temperature: 1.000000 Total energy: -211.936590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.936590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.109830 (E_RNA) where: Base-Base interactions energy: -136.313 where: short stacking energy: -55.569 Base-Backbone interact. energy: 2.118 local terms energy: -77.914650 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.345 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -207.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.983713 (E_RNA) where: Base-Base interactions energy: -144.748 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.110 local terms energy: -63.126012 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -15.133 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -208.689623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.689623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.744751 (E_RNA) where: Base-Base interactions energy: -141.866 where: short stacking energy: -64.286 Base-Backbone interact. energy: -0.075 local terms energy: -66.804325 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -13.130 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -159.269265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.269265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.379366 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.051 local terms energy: -61.745824 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -14.611 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -134.856491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.856491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924420 (E_RNA) where: Base-Base interactions energy: -74.965 where: short stacking energy: -41.006 Base-Backbone interact. energy: -0.338 local terms energy: -59.621370 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -12.481 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -127.680686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.680686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.690401 (E_RNA) where: Base-Base interactions energy: -77.296 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.268 local terms energy: -50.126045 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -5.862 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -120.757024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757024 (E_RNA) where: Base-Base interactions energy: -67.494 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.721 local terms energy: -52.541864 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -114.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.500528 (E_RNA) where: Base-Base interactions energy: -69.201 where: short stacking energy: -38.026 Base-Backbone interact. energy: -0.238 local terms energy: -45.060712 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -5.280 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -242.903563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.903563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964992 (E_RNA) where: Base-Base interactions energy: -159.280 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.006 local terms energy: -83.679207 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.218 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: 426 Temperature: 0.950000 Total energy: -219.552309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.552309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.799969 (E_RNA) where: Base-Base interactions energy: -139.979 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.043 local terms energy: -79.777475 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.743 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -224.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.388669 (E_RNA) where: Base-Base interactions energy: -146.623 where: short stacking energy: -70.739 Base-Backbone interact. energy: 0.330 local terms energy: -78.095529 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.480 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: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -205.824550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049141 (E_RNA) where: Base-Base interactions energy: -133.635 where: short stacking energy: -66.598 Base-Backbone interact. energy: -0.614 local terms energy: -71.800100 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -154.834231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.834231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.885879 (E_RNA) where: Base-Base interactions energy: -94.494 where: short stacking energy: -42.405 Base-Backbone interact. energy: -1.177 local terms energy: -59.215140 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -7.914 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: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -193.162053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.162053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.344368 (E_RNA) where: Base-Base interactions energy: -125.386 where: short stacking energy: -57.508 Base-Backbone interact. energy: 0.258 local terms energy: -68.216137 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -16.432 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -137.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570421 (E_RNA) where: Base-Base interactions energy: -84.485 where: short stacking energy: -42.508 Base-Backbone interact. energy: -1.343 local terms energy: -51.743270 where: bonds (distance) C4'-P energy: -2.775 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_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: 426 Temperature: 1.250000 Total energy: -145.861045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.861045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.887590 (E_RNA) where: Base-Base interactions energy: -87.928 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.701 local terms energy: -57.258616 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -10.483 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: 426 Temperature: 1.300000 Total energy: -116.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.651454 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -26.418 Base-Backbone interact. energy: 0.847 local terms energy: -53.278266 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -5.068 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -122.713016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.713016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.739793 (E_RNA) where: Base-Base interactions energy: -77.366 where: short stacking energy: -39.739 Base-Backbone interact. energy: 0.793 local terms energy: -46.166080 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -5.008 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -9.806 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: 427 Temperature: 0.900000 Total energy: -237.143601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.143601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179170 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -74.835 Base-Backbone interact. energy: 0.134 local terms energy: -74.792662 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -23.230 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -225.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.452513 (E_RNA) where: Base-Base interactions energy: -146.258 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.008 local terms energy: -79.186627 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -17.868 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -219.881009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.881009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.934276 (E_RNA) where: Base-Base interactions energy: -138.460 where: short stacking energy: -62.467 Base-Backbone interact. energy: -0.054 local terms energy: -81.420437 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -20.480 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -211.865894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.865894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.887505 (E_RNA) where: Base-Base interactions energy: -127.884 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.028 local terms energy: -83.974885 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -23.580 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: 427 Temperature: 1.100000 Total energy: -169.036764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.036764 (E_RNA) where: Base-Base interactions energy: -111.644 where: short stacking energy: -53.092 Base-Backbone interact. energy: 1.631 local terms energy: -59.023110 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -6.987 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -202.313354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.313354 (E_RNA) where: Base-Base interactions energy: -139.869 where: short stacking energy: -73.351 Base-Backbone interact. energy: -0.024 local terms energy: -62.420890 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -1.869 tors. eta vs tors. theta energy: -18.352 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -134.417385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.417385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544383 (E_RNA) where: Base-Base interactions energy: -78.584 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.323 local terms energy: -55.637829 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -9.046 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: 427 Temperature: 1.250000 Total energy: -147.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.695143 (E_RNA) where: Base-Base interactions energy: -87.706 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.539 local terms energy: -59.450299 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -11.211 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -138.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.453283 (E_RNA) where: Base-Base interactions energy: -81.323 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.067 local terms energy: -57.063709 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -134.732749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.732749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.732749 (E_RNA) where: Base-Base interactions energy: -78.004 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.659 local terms energy: -56.069924 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: -0.000 (S_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: 428 Temperature: 0.900000 Total energy: -235.221166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.221166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.222386 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.109 local terms energy: -82.862361 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -23.026 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -232.159253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.159253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.326402 (E_RNA) where: Base-Base interactions energy: -148.588 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.480 local terms energy: -83.258219 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -21.341 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -216.748936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.748936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810040 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.014 local terms energy: -74.577083 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -21.731 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -226.491885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.491885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.491885 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.085 local terms energy: -84.237728 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_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: -210.543597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.543597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667189 (E_RNA) where: Base-Base interactions energy: -136.290 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.014 local terms energy: -74.363013 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -19.304 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -159.598478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.598478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.651784 (E_RNA) where: Base-Base interactions energy: -95.887 where: short stacking energy: -54.250 Base-Backbone interact. energy: 2.133 local terms energy: -65.898056 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -8.935 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -152.316079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.316079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.348471 (E_RNA) where: Base-Base interactions energy: -89.724 where: short stacking energy: -42.974 Base-Backbone interact. energy: -0.199 local terms energy: -62.425121 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -8.153 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: 428 Temperature: 1.250000 Total energy: -136.976537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.976537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.013784 (E_RNA) where: Base-Base interactions energy: -83.466 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.206 local terms energy: -53.341254 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -7.096 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -141.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.342206 (E_RNA) where: Base-Base interactions energy: -81.424 where: short stacking energy: -38.265 Base-Backbone interact. energy: -0.254 local terms energy: -59.664717 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -5.352 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -115.112880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.112880 (E_RNA) where: Base-Base interactions energy: -77.582 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.837 local terms energy: -36.694637 where: bonds (distance) C4'-P energy: -9.426 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -2.728 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -231.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784752 (E_RNA) where: Base-Base interactions energy: -144.900 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.075 local terms energy: -86.809483 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -14.271 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -230.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.683336 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.009 local terms energy: -78.602290 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.943 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -223.196100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.196100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.196100 (E_RNA) where: Base-Base interactions energy: -149.430 where: short stacking energy: -69.825 Base-Backbone interact. energy: 1.968 local terms energy: -75.734077 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -19.801 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -209.395011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.395011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.395011 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.054 local terms energy: -75.141922 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -18.017 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -215.644720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.644720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.655327 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.001 local terms energy: -76.698755 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -21.753 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: 429 Temperature: 1.150000 Total energy: -159.090988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.090988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.090988 (E_RNA) where: Base-Base interactions energy: -96.570 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.046 local terms energy: -62.475101 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -15.447 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -138.000367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.000367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.009094 (E_RNA) where: Base-Base interactions energy: -84.626 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.229 local terms energy: -53.153886 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -0.671 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -150.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.224413 (E_RNA) where: Base-Base interactions energy: -90.651 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.047 local terms energy: -59.526874 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -9.739 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: 429 Temperature: 1.300000 Total energy: -125.036408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.036408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.103843 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.505 local terms energy: -53.893243 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -5.776 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -94.990611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.990611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187153 (E_RNA) where: Base-Base interactions energy: -40.436 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.100 local terms energy: -61.650976 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 7.197 (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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -225.746639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.746639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.812972 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.012 local terms energy: -82.931914 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -23.210 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -216.624598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.624598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.624598 (E_RNA) where: Base-Base interactions energy: -146.018 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.127 local terms energy: -70.479743 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.827 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -218.657672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757936 (E_RNA) where: Base-Base interactions energy: -143.564 where: short stacking energy: -73.853 Base-Backbone interact. energy: 0.085 local terms energy: -75.278692 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -18.662 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: 430 Temperature: 1.050000 Total energy: -217.249251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.249251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249251 (E_RNA) where: Base-Base interactions energy: -134.494 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.011 local terms energy: -82.743672 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.552 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -197.552474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.552474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.552474 (E_RNA) where: Base-Base interactions energy: -130.835 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.069 local terms energy: -66.648519 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -143.007210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074627 (E_RNA) where: Base-Base interactions energy: -75.772 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.032 local terms energy: -67.270501 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -15.772 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -155.575470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.575470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.599170 (E_RNA) where: Base-Base interactions energy: -81.425 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.243 local terms energy: -73.931062 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -14.991 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -137.160944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.160944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.160944 (E_RNA) where: Base-Base interactions energy: -77.426 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.410 local terms energy: -59.324100 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -125.994325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.994325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.053816 (E_RNA) where: Base-Base interactions energy: -82.707 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.499 local terms energy: -42.848000 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -4.532 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -129.414794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.414794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.667841 (E_RNA) where: Base-Base interactions energy: -68.498 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.097 local terms energy: -61.072504 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.880 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: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -230.089552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.089552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.115279 (E_RNA) where: Base-Base interactions energy: -149.526 where: short stacking energy: -68.409 Base-Backbone interact. energy: -0.000 local terms energy: -80.589149 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -21.514 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -216.483566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.483566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591204 (E_RNA) where: Base-Base interactions energy: -142.321 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.577 local terms energy: -73.693394 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.438 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -228.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384919 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -67.587 Base-Backbone interact. energy: -0.157 local terms energy: -77.002635 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -18.237 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -215.932219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.932219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.932219 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.000 local terms energy: -80.569483 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -19.555 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -200.645492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.645492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.645492 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -52.459 Base-Backbone interact. energy: -0.050 local terms energy: -72.033957 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -15.403 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -188.667712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894354 (E_RNA) where: Base-Base interactions energy: -124.371 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.002 local terms energy: -64.520905 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -12.264 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -159.848006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.848006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.848006 (E_RNA) where: Base-Base interactions energy: -93.057 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.121 local terms energy: -66.670309 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -160.586007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.586007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.604117 (E_RNA) where: Base-Base interactions energy: -109.430 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.236 local terms energy: -50.938097 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -6.928 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -140.662771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.662771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.694731 (E_RNA) where: Base-Base interactions energy: -77.909 where: short stacking energy: -39.714 Base-Backbone interact. energy: -0.715 local terms energy: -62.070823 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -8.726 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -124.686484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.686484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.689783 (E_RNA) where: Base-Base interactions energy: -82.903 where: short stacking energy: -37.248 Base-Backbone interact. energy: -0.539 local terms energy: -41.247358 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -6.915 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -0.341 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: 432 Temperature: 0.900000 Total energy: -225.921636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.921636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.923344 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -76.590 Base-Backbone interact. energy: 0.869 local terms energy: -78.392593 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -19.579 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -224.176800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.200143 (E_RNA) where: Base-Base interactions energy: -145.007 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.053 local terms energy: -79.140761 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -20.892 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: 432 Temperature: 1.000000 Total energy: -218.089128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.089128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.089128 (E_RNA) where: Base-Base interactions energy: -149.085 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.259 local terms energy: -68.745409 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -219.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.002305 (E_RNA) where: Base-Base interactions energy: -147.765 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.170 local terms energy: -72.067415 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.230 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: 432 Temperature: 1.100000 Total energy: -206.864816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875115 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.112 local terms energy: -65.769604 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -17.529 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -200.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.419377 (E_RNA) where: Base-Base interactions energy: -125.953 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.159 local terms energy: -74.307468 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.200000 Total energy: -195.480818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.480818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.559482 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.137 local terms energy: -57.565180 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -11.269 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: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -144.518759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.518759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.518759 (E_RNA) where: Base-Base interactions energy: -83.816 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.221 local terms energy: -60.481544 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -7.362 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -131.866178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.866178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.202896 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.775 local terms energy: -60.179824 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -137.428239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.428239 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -43.979 Base-Backbone interact. energy: 0.307 local terms energy: -62.066122 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -10.176 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -228.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.385179 (E_RNA) where: Base-Base interactions energy: -154.189 where: short stacking energy: -75.182 Base-Backbone interact. energy: -0.020 local terms energy: -74.175856 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -19.082 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -233.020534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.020534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.020534 (E_RNA) where: Base-Base interactions energy: -152.453 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.090 local terms energy: -80.477605 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -20.541 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -227.725293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.727747 (E_RNA) where: Base-Base interactions energy: -145.015 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.013 local terms energy: -82.700564 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -22.933 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -215.647969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.739928 (E_RNA) where: Base-Base interactions energy: -148.196 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.248 local terms energy: -67.296086 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.016 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -206.420621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.420621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.420621 (E_RNA) where: Base-Base interactions energy: -136.368 where: short stacking energy: -55.218 Base-Backbone interact. energy: -2.051 local terms energy: -68.001506 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -18.166 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -193.943409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.943409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258619 (E_RNA) where: Base-Base interactions energy: -133.325 where: short stacking energy: -55.358 Base-Backbone interact. energy: -0.206 local terms energy: -60.728152 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -7.723 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -10.354 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: 433 Temperature: 1.200000 Total energy: -201.003023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.003023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.003023 (E_RNA) where: Base-Base interactions energy: -127.532 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.010 local terms energy: -73.460852 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -156.561285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.561285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.561285 (E_RNA) where: Base-Base interactions energy: -100.263 where: short stacking energy: -39.471 Base-Backbone interact. energy: 0.576 local terms energy: -56.874205 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -8.722 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -123.553042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.561745 (E_RNA) where: Base-Base interactions energy: -81.486 where: short stacking energy: -41.333 Base-Backbone interact. energy: 1.541 local terms energy: -43.616656 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -3.570 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.541137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.541137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935226 (E_RNA) where: Base-Base interactions energy: -61.782 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.157 local terms energy: -49.996426 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -4.582 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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -231.771580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.801440 (E_RNA) where: Base-Base interactions energy: -156.133 where: short stacking energy: -70.996 Base-Backbone interact. energy: -0.032 local terms energy: -75.636050 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.984 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: 434 Temperature: 0.950000 Total energy: -226.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.017812 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -70.065 Base-Backbone interact. energy: -1.072 local terms energy: -75.936112 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -20.848 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -219.243998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.243998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.243998 (E_RNA) where: Base-Base interactions energy: -148.283 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.003 local terms energy: -70.958738 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -18.686 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -203.419261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.419261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.434652 (E_RNA) where: Base-Base interactions energy: -130.909 where: short stacking energy: -55.981 Base-Backbone interact. energy: -1.112 local terms energy: -71.413160 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -16.247 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -206.080228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.080228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200044 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.153 local terms energy: -63.386586 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -10.620 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -186.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.050990 (E_RNA) where: Base-Base interactions energy: -125.017 where: short stacking energy: -56.599 Base-Backbone interact. energy: 0.011 local terms energy: -62.045135 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -167.920995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.920995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.836186 (E_RNA) where: Base-Base interactions energy: -103.642 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.199 local terms energy: -64.995255 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -115.171041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.171041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.198081 (E_RNA) where: Base-Base interactions energy: -65.013 where: short stacking energy: -22.250 Base-Backbone interact. energy: 1.740 local terms energy: -51.924572 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: 0.222 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: 434 Temperature: 1.300000 Total energy: -127.134335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.134335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136810 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -43.635 Base-Backbone interact. energy: 2.013 local terms energy: -57.602205 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -8.526 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -125.988613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.159647 (E_RNA) where: Base-Base interactions energy: -74.353 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.285 local terms energy: -51.521239 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -4.720 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -235.368503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419859 (E_RNA) where: Base-Base interactions energy: -153.472 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.010 local terms energy: -81.937313 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -23.411 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -219.933167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.933167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.057416 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -66.809 Base-Backbone interact. energy: -1.524 local terms energy: -78.153985 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -19.291 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -223.697505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.697505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723214 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -70.968 Base-Backbone interact. energy: 0.400 local terms energy: -86.128617 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -22.140 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -216.057786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.057786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.095312 (E_RNA) where: Base-Base interactions energy: -149.281 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.174 local terms energy: -66.640269 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -13.189 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -210.067547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.067547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.127011 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.916 local terms energy: -66.826305 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -15.332 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -188.995973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.995973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995973 (E_RNA) where: Base-Base interactions energy: -124.274 where: short stacking energy: -67.930 Base-Backbone interact. energy: -0.024 local terms energy: -64.697539 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.655 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -156.114831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.114831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143160 (E_RNA) where: Base-Base interactions energy: -99.879 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.168 local terms energy: -56.095669 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -10.926 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -137.960521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.960521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.077298 (E_RNA) where: Base-Base interactions energy: -74.246 where: short stacking energy: -43.820 Base-Backbone interact. energy: 0.080 local terms energy: -63.912068 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -9.582 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -135.689996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.689996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.692468 (E_RNA) where: Base-Base interactions energy: -72.585 where: short stacking energy: -45.549 Base-Backbone interact. energy: -0.339 local terms energy: -62.767839 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -11.845 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -139.317352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.317352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.317352 (E_RNA) where: Base-Base interactions energy: -76.605 where: short stacking energy: -37.830 Base-Backbone interact. energy: -0.754 local terms energy: -61.958324 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -231.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.034346 (E_RNA) where: Base-Base interactions energy: -156.347 where: short stacking energy: -73.612 Base-Backbone interact. energy: -0.019 local terms energy: -75.668402 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -22.350 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -233.179341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.179341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.311440 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.762 local terms energy: -75.561878 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -18.365 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -219.662898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.662898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.728709 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.121 local terms energy: -66.499362 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -10.608 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -203.191158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.191158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.191158 (E_RNA) where: Base-Base interactions energy: -130.106 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.018 local terms energy: -73.067130 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -185.183500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.183500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.215235 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -57.876 Base-Backbone interact. energy: 0.394 local terms energy: -70.960091 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -15.855 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -186.908422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.051367 (E_RNA) where: Base-Base interactions energy: -118.497 where: short stacking energy: -66.894 Base-Backbone interact. energy: 0.752 local terms energy: -69.306372 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -17.133 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -157.779782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.779782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.832457 (E_RNA) where: Base-Base interactions energy: -92.968 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.009 local terms energy: -64.855383 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -12.380 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: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -167.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.099559 (E_RNA) where: Base-Base interactions energy: -102.509 where: short stacking energy: -63.544 Base-Backbone interact. energy: 1.270 local terms energy: -66.859730 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -18.514 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -105.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.316430 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.073 local terms energy: -43.969346 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -111.862055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.862055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.876142 (E_RNA) where: Base-Base interactions energy: -61.720 where: short stacking energy: -28.366 Base-Backbone interact. energy: -1.294 local terms energy: -48.862015 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: 0.674 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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -233.709525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.709525 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.250 local terms energy: -81.263470 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -18.983 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -217.650079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.650079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650079 (E_RNA) where: Base-Base interactions energy: -146.543 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.070 local terms energy: -71.036863 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -220.333657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.381462 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.053 local terms energy: -76.501510 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -21.799 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -192.100205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.100205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.145234 (E_RNA) where: Base-Base interactions energy: -120.404 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.260 local terms energy: -71.481784 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -15.973 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -190.745449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.745449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.745449 (E_RNA) where: Base-Base interactions energy: -122.176 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.070 local terms energy: -68.500232 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -8.966 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -17.405 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -203.805911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805911 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.050 local terms energy: -59.191245 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: -0.000 (S_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: 437 Temperature: 1.200000 Total energy: -149.924528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.980119 (E_RNA) where: Base-Base interactions energy: -86.264 where: short stacking energy: -41.304 Base-Backbone interact. energy: 0.546 local terms energy: -64.261781 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.036 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: 437 Temperature: 1.250000 Total energy: -102.269992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.894840 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.102 local terms energy: -64.184954 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -4.540 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -139.788508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.788508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.018859 (E_RNA) where: Base-Base interactions energy: -92.325 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.069 local terms energy: -47.625079 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -5.583 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -123.855853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.069202 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.484 local terms energy: -55.785848 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 1.058 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -215.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.889249 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.310 local terms energy: -72.183505 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -12.041 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: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -228.172971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.172971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.172971 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.084 local terms energy: -78.141613 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -214.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.349417 (E_RNA) where: Base-Base interactions energy: -136.822 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.273 local terms energy: -77.255182 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -199.774863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.774863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774863 (E_RNA) where: Base-Base interactions energy: -130.627 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.898 local terms energy: -68.249417 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -16.213 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -207.949483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.949483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.025476 (E_RNA) where: Base-Base interactions energy: -128.598 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.014 local terms energy: -79.412939 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -17.521 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -184.678153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.693066 (E_RNA) where: Base-Base interactions energy: -120.712 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.114 local terms energy: -63.867442 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -11.442 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: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -125.122554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.122554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.122554 (E_RNA) where: Base-Base interactions energy: -70.227 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.187 local terms energy: -54.708245 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -9.176 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -139.465708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.465708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.465708 (E_RNA) where: Base-Base interactions energy: -74.321 where: short stacking energy: -36.775 Base-Backbone interact. energy: 1.824 local terms energy: -66.968198 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -141.285705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.285705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.300746 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -36.680 Base-Backbone interact. energy: -0.305 local terms energy: -63.501817 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -7.777 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: 438 Temperature: 1.350000 Total energy: -136.245695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.245695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.538100 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.109 local terms energy: -53.813848 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -227.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.520155 (E_RNA) where: Base-Base interactions energy: -148.753 where: short stacking energy: -52.260 Base-Backbone interact. energy: -0.139 local terms energy: -78.628027 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -223.090004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.090004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090004 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.019 local terms energy: -78.943551 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -18.690 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -201.278131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.278131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.049164 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -66.013 Base-Backbone interact. energy: -0.095 local terms energy: -75.533332 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -211.457942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.457942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.457942 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.211 local terms energy: -68.006500 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.161 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -203.432203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.703986 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -68.660 Base-Backbone interact. energy: -0.136 local terms energy: -73.827699 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -18.836 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -191.981230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.131005 (E_RNA) where: Base-Base interactions energy: -121.246 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.112 local terms energy: -71.773195 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 1.150 (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: 439 Temperature: 1.200000 Total energy: -126.828602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.828602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.903544 (E_RNA) where: Base-Base interactions energy: -69.505 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.318 local terms energy: -57.080315 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -1.839 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: 439 Temperature: 1.250000 Total energy: -128.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.970073 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.432 local terms energy: -55.415623 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -8.685 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -138.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.900657 (E_RNA) where: Base-Base interactions energy: -88.633 where: short stacking energy: -44.197 Base-Backbone interact. energy: 0.064 local terms energy: -50.330941 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -8.853 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 1.350000 Total energy: -112.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485679 (E_RNA) where: Base-Base interactions energy: -64.821 where: short stacking energy: -34.817 Base-Backbone interact. energy: -0.140 local terms energy: -48.524565 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -9.289 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -230.664424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.664424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.723413 (E_RNA) where: Base-Base interactions energy: -156.096 where: short stacking energy: -69.645 Base-Backbone interact. energy: -0.124 local terms energy: -74.502900 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -15.933 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -220.262552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.720816 (E_RNA) where: Base-Base interactions energy: -138.354 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.725 local terms energy: -82.642101 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -218.174480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.174480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221388 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.001 local terms energy: -67.904858 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -16.840 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -209.151667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.151667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.151667 (E_RNA) where: Base-Base interactions energy: -138.252 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.077 local terms energy: -70.822738 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -210.469642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.469642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.769561 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -66.892 Base-Backbone interact. energy: -0.009 local terms energy: -71.731345 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -193.258896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.258896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.258896 (E_RNA) where: Base-Base interactions energy: -119.318 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.031 local terms energy: -73.910092 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -15.384 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -133.233541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.233541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249526 (E_RNA) where: Base-Base interactions energy: -75.914 where: short stacking energy: -47.167 Base-Backbone interact. energy: 0.806 local terms energy: -58.140844 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -9.548 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -136.917166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.917166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.930835 (E_RNA) where: Base-Base interactions energy: -94.901 where: short stacking energy: -39.513 Base-Backbone interact. energy: 0.604 local terms energy: -42.634149 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -8.948 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -1.701 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: 440 Temperature: 1.300000 Total energy: -142.023146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.023146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.132723 (E_RNA) where: Base-Base interactions energy: -81.306 where: short stacking energy: -40.430 Base-Backbone interact. energy: -0.072 local terms energy: -60.753801 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -132.520207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.520207 (E_RNA) where: Base-Base interactions energy: -84.519 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.511 local terms energy: -47.489904 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -6.056 flat angles P-C4'-P energy: -6.777 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -226.400446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.400446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.575568 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.109 local terms energy: -78.155642 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.053 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -218.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.809588 (E_RNA) where: Base-Base interactions energy: -138.799 where: short stacking energy: -63.186 Base-Backbone interact. energy: 0.054 local terms energy: -80.064273 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 1.000000 Total energy: -217.227417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.227417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.363162 (E_RNA) where: Base-Base interactions energy: -141.843 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.266 local terms energy: -75.254880 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -18.739 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -211.221744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.221744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.280718 (E_RNA) where: Base-Base interactions energy: -133.182 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.014 local terms energy: -78.084409 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -22.035 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -212.807408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.807408 (E_RNA) where: Base-Base interactions energy: -140.644 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.037 local terms energy: -72.126912 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: -0.000 (S_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: -180.168980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.168980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.523001 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.506 local terms energy: -65.368046 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -162.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051960 (E_RNA) where: Base-Base interactions energy: -105.607 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.060 local terms energy: -57.384372 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -11.622 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: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -153.721426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.721426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.836661 (E_RNA) where: Base-Base interactions energy: -100.931 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.953 local terms energy: -51.953201 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -3.831 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -146.388921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.388921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.615091 (E_RNA) where: Base-Base interactions energy: -90.211 where: short stacking energy: -41.754 Base-Backbone interact. energy: -1.049 local terms energy: -55.355071 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.376 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -123.743786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.743786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.916289 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.382 local terms energy: -48.939216 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -1.030 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -232.977939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.977939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.988978 (E_RNA) where: Base-Base interactions energy: -154.971 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.004 local terms energy: -78.013255 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -21.575 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: 442 Temperature: 0.950000 Total energy: -230.600547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.600547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746410 (E_RNA) where: Base-Base interactions energy: -158.755 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.084 local terms energy: -71.907343 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -19.651 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -198.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.084478 (E_RNA) where: Base-Base interactions energy: -132.601 where: short stacking energy: -62.241 Base-Backbone interact. energy: 0.161 local terms energy: -65.644964 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -9.896 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -210.996216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.996216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.013958 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.000 local terms energy: -73.950690 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.196 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -210.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669255 (E_RNA) where: Base-Base interactions energy: -139.553 where: short stacking energy: -57.484 Base-Backbone interact. energy: -0.073 local terms energy: -71.042479 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -17.825 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -186.533547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.724954 (E_RNA) where: Base-Base interactions energy: -124.651 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.234 local terms energy: -61.839820 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -15.817 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -161.059768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.059768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.059768 (E_RNA) where: Base-Base interactions energy: -93.955 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.167 local terms energy: -66.938616 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -149.767489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.767489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.820643 (E_RNA) where: Base-Base interactions energy: -86.194 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.018 local terms energy: -63.608628 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -13.503 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -143.849646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.849646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954806 (E_RNA) where: Base-Base interactions energy: -77.231 where: short stacking energy: -51.463 Base-Backbone interact. energy: -0.387 local terms energy: -66.336117 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -11.779 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: 442 Temperature: 1.350000 Total energy: -118.659702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.659702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.684262 (E_RNA) where: Base-Base interactions energy: -65.031 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.136 local terms energy: -53.516755 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -6.417 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -233.629529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.629529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.637422 (E_RNA) where: Base-Base interactions energy: -147.729 where: short stacking energy: -77.156 Base-Backbone interact. energy: 1.255 local terms energy: -87.163720 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -21.915 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -205.941330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.941330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216492 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.011 local terms energy: -75.490500 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -219.496090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.496090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.016565 (E_RNA) where: Base-Base interactions energy: -139.781 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.097 local terms energy: -80.138570 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -16.246 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -210.586461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.599387 (E_RNA) where: Base-Base interactions energy: -141.952 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.004 local terms energy: -68.643068 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -22.255 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -209.264169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.264169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.009973 (E_RNA) where: Base-Base interactions energy: -132.001 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.591 local terms energy: -77.418701 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -173.328351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.328351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.348189 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -53.440 Base-Backbone interact. energy: 0.100 local terms energy: -62.816129 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -12.689 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -149.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.685742 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -47.092 Base-Backbone interact. energy: 0.014 local terms energy: -61.086865 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -149.365966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.365966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.451752 (E_RNA) where: Base-Base interactions energy: -84.484 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.294 local terms energy: -64.673578 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -11.451 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -134.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987482 (E_RNA) where: Base-Base interactions energy: -80.721 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.065 local terms energy: -54.201126 where: bonds (distance) C4'-P energy: -6.393 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -7.253 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -129.542653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.542653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.559060 (E_RNA) where: Base-Base interactions energy: -74.699 where: short stacking energy: -38.043 Base-Backbone interact. energy: 0.836 local terms energy: -55.696537 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -6.324 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -216.410454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.410454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.237883 (E_RNA) where: Base-Base interactions energy: -135.715 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.007 local terms energy: -81.516369 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -224.738571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.738571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.738571 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.001 local terms energy: -78.196213 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 1.000000 Total energy: -217.369509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.369509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.437087 (E_RNA) where: Base-Base interactions energy: -137.881 where: short stacking energy: -72.651 Base-Backbone interact. energy: -0.850 local terms energy: -79.706547 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 1.068 (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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -216.440631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.527990 (E_RNA) where: Base-Base interactions energy: -145.835 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.389 local terms energy: -70.303248 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -15.587 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -194.919918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.919918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.952249 (E_RNA) where: Base-Base interactions energy: -119.445 where: short stacking energy: -58.172 Base-Backbone interact. energy: 0.051 local terms energy: -75.558312 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -15.094 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -194.224609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.224609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.136413 (E_RNA) where: Base-Base interactions energy: -119.558 where: short stacking energy: -65.488 Base-Backbone interact. energy: -0.824 local terms energy: -74.754241 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -152.410875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.431765 (E_RNA) where: Base-Base interactions energy: -94.583 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.078 local terms energy: -57.770685 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -6.908 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: 444 Temperature: 1.250000 Total energy: -143.971973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.971973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.996347 (E_RNA) where: Base-Base interactions energy: -93.770 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.212 local terms energy: -50.014364 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -6.248 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -115.231078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.231078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.246201 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -34.258 Base-Backbone interact. energy: -0.352 local terms energy: -49.647817 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -5.059 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -114.772536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.772536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.876821 (E_RNA) where: Base-Base interactions energy: -64.763 where: short stacking energy: -30.712 Base-Backbone interact. energy: -0.198 local terms energy: -49.915539 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -9.548 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -8.038 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -235.327869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444907 (E_RNA) where: Base-Base interactions energy: -151.331 where: short stacking energy: -79.976 Base-Backbone interact. energy: -0.001 local terms energy: -84.112786 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -22.331 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: 445 Temperature: 0.950000 Total energy: -216.282584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.282584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.694980 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.107 local terms energy: -78.116447 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -220.900383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.922288 (E_RNA) where: Base-Base interactions energy: -151.170 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.690 local terms energy: -69.062432 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -17.679 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -222.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.248794 (E_RNA) where: Base-Base interactions energy: -147.036 where: short stacking energy: -68.460 Base-Backbone interact. energy: 1.630 local terms energy: -76.842326 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -19.668 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -199.180468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.180468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.181030 (E_RNA) where: Base-Base interactions energy: -127.696 where: short stacking energy: -48.580 Base-Backbone interact. energy: -0.859 local terms energy: -70.626157 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -10.481 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -198.282163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.282163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415081 (E_RNA) where: Base-Base interactions energy: -124.942 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.002 local terms energy: -73.471158 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -15.903 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -149.761744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.960613 (E_RNA) where: Base-Base interactions energy: -85.509 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.717 local terms energy: -63.734139 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -13.099 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: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -137.261484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.261484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.261484 (E_RNA) where: Base-Base interactions energy: -81.165 where: short stacking energy: -46.552 Base-Backbone interact. energy: -0.378 local terms energy: -55.719003 where: bonds (distance) C4'-P energy: -7.296 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -11.530 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -142.055631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.089338 (E_RNA) where: Base-Base interactions energy: -82.047 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.863 local terms energy: -59.178892 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -10.492 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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.766747 (E_RNA) where: Base-Base interactions energy: -61.649 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.046 local terms energy: -61.072261 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -8.186 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -227.785084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.785084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.785084 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.007 local terms energy: -76.596749 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: -0.000 (S_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: 446 Temperature: 0.950000 Total energy: -236.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.270618 (E_RNA) where: Base-Base interactions energy: -160.171 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.324 local terms energy: -75.775263 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.005 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: 446 Temperature: 1.000000 Total energy: -225.542083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.542083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.680770 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.004 local terms energy: -76.489470 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -22.966 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: 446 Temperature: 1.050000 Total energy: -212.008574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.008574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.079666 (E_RNA) where: Base-Base interactions energy: -142.920 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.094 local terms energy: -69.065518 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -189.618621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.618621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.618621 (E_RNA) where: Base-Base interactions energy: -116.671 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.024 local terms energy: -72.922737 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -203.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296586 (E_RNA) where: Base-Base interactions energy: -135.157 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.101 local terms energy: -68.038737 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -15.209 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -144.653177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.653177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.685072 (E_RNA) where: Base-Base interactions energy: -81.428 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.133 local terms energy: -63.124376 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.588 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: 446 Temperature: 1.250000 Total energy: -139.415130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.415130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.415130 (E_RNA) where: Base-Base interactions energy: -77.264 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.306 local terms energy: -61.844545 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -12.149 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -131.321112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.321112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.418333 (E_RNA) where: Base-Base interactions energy: -76.441 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.591 local terms energy: -54.386575 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -2.348 tors. eta vs tors. theta energy: -5.806 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -125.010882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.010882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053227 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -36.619 Base-Backbone interact. energy: -1.094 local terms energy: -53.829443 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -6.145 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: 447 Temperature: 0.900000 Total energy: -227.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229193 (E_RNA) where: Base-Base interactions energy: -150.120 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.024 local terms energy: -77.085394 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -22.255 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -232.375077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.375077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.375077 (E_RNA) where: Base-Base interactions energy: -154.420 where: short stacking energy: -76.216 Base-Backbone interact. energy: 0.563 local terms energy: -78.517598 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -23.674 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -209.501125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.501125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.525516 (E_RNA) where: Base-Base interactions energy: -133.326 where: short stacking energy: -59.850 Base-Backbone interact. energy: -0.511 local terms energy: -75.688254 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -19.110 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -202.610587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.618919 (E_RNA) where: Base-Base interactions energy: -133.704 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.055 local terms energy: -68.859820 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -17.330 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -204.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.700739 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.403 local terms energy: -59.870771 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -194.456439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.456439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.749274 (E_RNA) where: Base-Base interactions energy: -128.516 where: short stacking energy: -53.453 Base-Backbone interact. energy: -0.203 local terms energy: -66.030023 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -12.890 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -147.082242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.082242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.105958 (E_RNA) where: Base-Base interactions energy: -93.623 where: short stacking energy: -49.575 Base-Backbone interact. energy: -0.200 local terms energy: -53.283351 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -13.789 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: 447 Temperature: 1.250000 Total energy: -139.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.846311 (E_RNA) where: Base-Base interactions energy: -89.793 where: short stacking energy: -40.171 Base-Backbone interact. energy: -0.154 local terms energy: -49.899480 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -119.963536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.963536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.031037 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -34.632 Base-Backbone interact. energy: 0.590 local terms energy: -52.887423 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -2.371 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -120.800875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.800875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.802331 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.415 local terms energy: -55.141598 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -5.638 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -232.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.133921 (E_RNA) where: Base-Base interactions energy: -147.094 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.004 local terms energy: -86.036190 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -225.850394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.850394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.850394 (E_RNA) where: Base-Base interactions energy: -146.719 where: short stacking energy: -72.713 Base-Backbone interact. energy: 0.496 local terms energy: -79.627655 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -23.645 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -211.455205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.646156 (E_RNA) where: Base-Base interactions energy: -140.477 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.263 local terms energy: -70.905580 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -15.157 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -209.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.130194 (E_RNA) where: Base-Base interactions energy: -134.761 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.006 local terms energy: -74.363125 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -21.971 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -188.134734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.134734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.142019 (E_RNA) where: Base-Base interactions energy: -130.904 where: short stacking energy: -56.991 Base-Backbone interact. energy: 2.271 local terms energy: -59.509008 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -9.918 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -171.874309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.874309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.883539 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -38.348 Base-Backbone interact. energy: -0.750 local terms energy: -58.636509 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.717 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: 448 Temperature: 1.200000 Total energy: -152.029495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.029495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.352255 (E_RNA) where: Base-Base interactions energy: -88.479 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.002 local terms energy: -64.871637 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -13.115 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -144.360431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.360431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.360431 (E_RNA) where: Base-Base interactions energy: -88.373 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.740 local terms energy: -55.247429 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -5.828 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -135.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.886769 (E_RNA) where: Base-Base interactions energy: -81.471 where: short stacking energy: -36.960 Base-Backbone interact. energy: 0.207 local terms energy: -54.622867 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -3.771 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -154.677377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.677377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.794355 (E_RNA) where: Base-Base interactions energy: -90.905 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.119 local terms energy: -63.770694 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -11.876 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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -239.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.477332 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.025 local terms energy: -80.485259 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -19.402 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -225.860702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.860702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.526084 (E_RNA) where: Base-Base interactions energy: -152.193 where: short stacking energy: -66.101 Base-Backbone interact. energy: -0.137 local terms energy: -75.196897 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -220.756017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.756017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.756017 (E_RNA) where: Base-Base interactions energy: -156.599 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.006 local terms energy: -64.150236 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: -0.000 (S_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: -202.137303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.137303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.137303 (E_RNA) where: Base-Base interactions energy: -143.821 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.141 local terms energy: -58.175518 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -203.922813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931170 (E_RNA) where: Base-Base interactions energy: -128.416 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.088 local terms energy: -75.427634 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -17.225 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -147.194007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.194007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381613 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.411 local terms energy: -45.660945 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -9.616 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -157.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.321425 (E_RNA) where: Base-Base interactions energy: -98.057 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.044 local terms energy: -59.220096 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -12.645 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -126.528727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.528727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.550805 (E_RNA) where: Base-Base interactions energy: -79.528 where: short stacking energy: -45.093 Base-Backbone interact. energy: -0.165 local terms energy: -46.857188 where: bonds (distance) C4'-P energy: -7.849 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -6.987 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -134.504667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.504667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.539538 (E_RNA) where: Base-Base interactions energy: -85.037 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.023 local terms energy: -49.479637 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -8.952 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -6.236 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -106.474673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581435 (E_RNA) where: Base-Base interactions energy: -61.258 where: short stacking energy: -32.774 Base-Backbone interact. energy: 2.170 local terms energy: -47.493574 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -1.814 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -238.676499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.676499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676499 (E_RNA) where: Base-Base interactions energy: -158.059 where: short stacking energy: -65.450 Base-Backbone interact. energy: -0.008 local terms energy: -80.609760 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -232.984930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.984930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984930 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -73.174 Base-Backbone interact. energy: 0.972 local terms energy: -75.020007 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -14.837 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -216.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.714083 (E_RNA) where: Base-Base interactions energy: -138.150 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.074 local terms energy: -78.490579 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.594 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -212.346431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.346431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.440781 (E_RNA) where: Base-Base interactions energy: -141.709 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.002 local terms energy: -70.730350 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -20.951 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -211.180982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.243445 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.145 local terms energy: -75.896921 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -17.905 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -139.628819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.628819 (E_RNA) where: Base-Base interactions energy: -81.226 where: short stacking energy: -33.315 Base-Backbone interact. energy: -0.116 local terms energy: -58.286630 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_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: 450 Temperature: 1.200000 Total energy: -146.622439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.622439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.622439 (E_RNA) where: Base-Base interactions energy: -87.258 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.044 local terms energy: -59.320961 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -163.547912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.547912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690998 (E_RNA) where: Base-Base interactions energy: -108.662 where: short stacking energy: -50.083 Base-Backbone interact. energy: -0.001 local terms energy: -55.028258 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -12.445 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -135.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.066255 (E_RNA) where: Base-Base interactions energy: -99.261 where: short stacking energy: -38.777 Base-Backbone interact. energy: 0.844 local terms energy: -37.649336 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -6.918 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -5.134 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -129.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.800094 (E_RNA) where: Base-Base interactions energy: -77.050 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.147 local terms energy: -52.602955 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -7.029 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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -236.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.703408 (E_RNA) where: Base-Base interactions energy: -154.428 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.470 local terms energy: -81.805540 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -21.598 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -228.069526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.069526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.069526 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.156 local terms energy: -74.928193 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -15.398 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: 451 Temperature: 1.000000 Total energy: -222.596883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.596883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.616774 (E_RNA) where: Base-Base interactions energy: -143.224 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.008 local terms energy: -79.384695 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -20.455 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -197.383124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.383124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.172621 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.055 local terms energy: -78.523627 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 1.789 (S_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: 451 Temperature: 1.100000 Total energy: -211.862557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.862557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863207 (E_RNA) where: Base-Base interactions energy: -136.212 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.014 local terms energy: -75.636862 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -21.049 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: 451 Temperature: 1.150000 Total energy: -150.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430358 (E_RNA) where: Base-Base interactions energy: -100.059 where: short stacking energy: -48.328 Base-Backbone interact. energy: 0.187 local terms energy: -50.558523 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -4.786 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -132.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.966785 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.092 local terms energy: -61.677466 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -124.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.815998 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.178 local terms energy: -59.703585 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -6.560 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -158.458016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.458016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.701198 (E_RNA) where: Base-Base interactions energy: -99.671 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.284 local terms energy: -58.745673 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -10.908 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -124.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.206024 (E_RNA) where: Base-Base interactions energy: -65.703 where: short stacking energy: -29.544 Base-Backbone interact. energy: -0.172 local terms energy: -58.330782 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -6.021 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -231.560953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.560953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.716558 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.046 local terms energy: -86.729358 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -24.016 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -228.224444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.404392 (E_RNA) where: Base-Base interactions energy: -157.225 where: short stacking energy: -62.526 Base-Backbone interact. energy: -0.224 local terms energy: -70.955073 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -221.071516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.087492 (E_RNA) where: Base-Base interactions energy: -137.255 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.002 local terms energy: -83.830397 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -23.346 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: 452 Temperature: 1.050000 Total energy: -204.469599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.469599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824660 (E_RNA) where: Base-Base interactions energy: -134.476 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.029 local terms energy: -71.319864 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -165.414321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.414321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438697 (E_RNA) where: Base-Base interactions energy: -112.107 where: short stacking energy: -40.537 Base-Backbone interact. energy: 0.080 local terms energy: -53.411722 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -2.717 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -166.208734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.326607 (E_RNA) where: Base-Base interactions energy: -105.285 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.178 local terms energy: -60.863123 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -9.945 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: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -175.502665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.502665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.502665 (E_RNA) where: Base-Base interactions energy: -117.032 where: short stacking energy: -51.364 Base-Backbone interact. energy: -1.071 local terms energy: -57.399604 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -8.853 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -150.666941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.666941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.746984 (E_RNA) where: Base-Base interactions energy: -88.050 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.199 local terms energy: -62.497621 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -13.928 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -158.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.126402 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.052 local terms energy: -59.382546 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -12.306 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -173.609416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.609416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.609416 (E_RNA) where: Base-Base interactions energy: -119.452 where: short stacking energy: -53.528 Base-Backbone interact. energy: -0.147 local terms energy: -54.010989 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -11.854 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -236.157609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.176287 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.074 local terms energy: -81.647907 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.261 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -225.022425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.089035 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -66.622 Base-Backbone interact. energy: 0.014 local terms energy: -69.855123 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -15.883 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -220.225661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.405397 (E_RNA) where: Base-Base interactions energy: -140.953 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.032 local terms energy: -79.420795 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -20.321 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -213.494294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.664157 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.004 local terms energy: -70.753082 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -20.319 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -205.583482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.583482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645608 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.205 local terms energy: -64.701846 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -12.407 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -200.907456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.909975 (E_RNA) where: Base-Base interactions energy: -129.421 where: short stacking energy: -53.162 Base-Backbone interact. energy: -1.329 local terms energy: -70.159891 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -18.892 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -163.147124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.147124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.152325 (E_RNA) where: Base-Base interactions energy: -92.673 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.049 local terms energy: -70.430672 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -12.369 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -164.669115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.669115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.669115 (E_RNA) where: Base-Base interactions energy: -103.683 where: short stacking energy: -51.473 Base-Backbone interact. energy: -0.013 local terms energy: -60.973123 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -11.182 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -137.066951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.066951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.072961 (E_RNA) where: Base-Base interactions energy: -86.772 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.589 local terms energy: -49.711857 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -1.723 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -124.270166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281910 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -37.249 Base-Backbone interact. energy: 2.691 local terms energy: -51.234711 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -3.192 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -244.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.323297 (E_RNA) where: Base-Base interactions energy: -167.902 where: short stacking energy: -69.960 Base-Backbone interact. energy: -0.003 local terms energy: -76.418878 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -17.789 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -212.484694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484970 (E_RNA) where: Base-Base interactions energy: -139.598 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.210 local terms energy: -72.677409 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.000000 Total energy: -212.143391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.318061 (E_RNA) where: Base-Base interactions energy: -139.668 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.046 local terms energy: -72.603792 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -19.181 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -223.038302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.038302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038302 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.017 local terms energy: -77.059281 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -22.496 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -198.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.152301 (E_RNA) where: Base-Base interactions energy: -131.036 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.148 local terms energy: -67.968790 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -174.954242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.954242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.960744 (E_RNA) where: Base-Base interactions energy: -107.152 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.009 local terms energy: -67.799861 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -14.759 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: 454 Temperature: 1.200000 Total energy: -139.249187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.249187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.722533 (E_RNA) where: Base-Base interactions energy: -80.765 where: short stacking energy: -43.813 Base-Backbone interact. energy: -0.276 local terms energy: -59.681774 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 1.473 (S_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: 454 Temperature: 1.250000 Total energy: -145.367272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.367272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.367272 (E_RNA) where: Base-Base interactions energy: -81.178 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.099 local terms energy: -64.090496 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -11.514 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -135.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.320064 (E_RNA) where: Base-Base interactions energy: -74.863 where: short stacking energy: -36.187 Base-Backbone interact. energy: -0.619 local terms energy: -59.838160 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -9.078 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -116.646961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.646961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733791 (E_RNA) where: Base-Base interactions energy: -76.362 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.248 local terms energy: -40.124017 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -0.291 tors. eta vs tors. theta energy: -2.793 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -236.786133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.786133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809459 (E_RNA) where: Base-Base interactions energy: -164.479 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.176 local terms energy: -72.153795 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -13.999 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: 455 Temperature: 0.950000 Total energy: -219.277854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.277854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280847 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.114 local terms energy: -74.243934 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -21.892 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -204.926490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.926490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.926490 (E_RNA) where: Base-Base interactions energy: -138.676 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.428 local terms energy: -65.822233 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -221.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.604761 (E_RNA) where: Base-Base interactions energy: -149.358 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.001 local terms energy: -72.245638 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -19.976 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: 455 Temperature: 1.100000 Total energy: -209.315710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.315710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385633 (E_RNA) where: Base-Base interactions energy: -141.085 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.143 local terms energy: -68.157545 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -16.689 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: 455 Temperature: 1.150000 Total energy: -192.455117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.455117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.675685 (E_RNA) where: Base-Base interactions energy: -116.257 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.003 local terms energy: -77.415514 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -143.063018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.063018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.083087 (E_RNA) where: Base-Base interactions energy: -84.236 where: short stacking energy: -41.533 Base-Backbone interact. energy: -0.296 local terms energy: -58.551181 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -11.135 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -135.506031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.506031 (E_RNA) where: Base-Base interactions energy: -74.553 where: short stacking energy: -33.000 Base-Backbone interact. energy: -0.305 local terms energy: -60.648082 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -140.746224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.746224 (E_RNA) where: Base-Base interactions energy: -89.937 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.217 local terms energy: -50.592073 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -7.228 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -115.452166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.452166 (E_RNA) where: Base-Base interactions energy: -60.319 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.672 local terms energy: -54.460911 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -4.196 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -239.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.510312 (E_RNA) where: Base-Base interactions energy: -164.118 where: short stacking energy: -75.924 Base-Backbone interact. energy: 0.383 local terms energy: -75.775091 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.915 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -230.944035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.944035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.952145 (E_RNA) where: Base-Base interactions energy: -149.685 where: short stacking energy: -69.267 Base-Backbone interact. energy: 0.235 local terms energy: -81.501755 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -18.316 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -214.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.127277 (E_RNA) where: Base-Base interactions energy: -133.240 where: short stacking energy: -62.963 Base-Backbone interact. energy: -1.618 local terms energy: -79.269296 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -20.649 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -219.408546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.515790 (E_RNA) where: Base-Base interactions energy: -140.761 where: short stacking energy: -64.981 Base-Backbone interact. energy: -0.195 local terms energy: -78.559281 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -19.685 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -205.644922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.644922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.754634 (E_RNA) where: Base-Base interactions energy: -135.826 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.012 local terms energy: -70.915665 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -6.719 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 1.110 (S_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: -194.287773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.287773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.744807 (E_RNA) where: Base-Base interactions energy: -127.864 where: short stacking energy: -59.214 Base-Backbone interact. energy: -0.223 local terms energy: -66.657485 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -151.708032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749940 (E_RNA) where: Base-Base interactions energy: -88.084 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.518 local terms energy: -63.147935 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -13.256 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -124.842010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.850520 (E_RNA) where: Base-Base interactions energy: -67.028 where: short stacking energy: -40.748 Base-Backbone interact. energy: -0.572 local terms energy: -57.250028 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.809 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -130.210831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.210831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.412312 (E_RNA) where: Base-Base interactions energy: -74.990 where: short stacking energy: -37.464 Base-Backbone interact. energy: -0.560 local terms energy: -54.862837 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -4.549 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -129.517541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.517541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.938337 (E_RNA) where: Base-Base interactions energy: -71.194 where: short stacking energy: -41.718 Base-Backbone interact. energy: -0.016 local terms energy: -58.729155 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -221.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.298261 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.129 local terms energy: -70.557759 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -14.502 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -228.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561451 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.003 local terms energy: -82.731676 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -20.725 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -215.763010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.763010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.763010 (E_RNA) where: Base-Base interactions energy: -145.262 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.003 local terms energy: -70.497812 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -18.293 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -197.965937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.965937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.207829 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.043 local terms energy: -77.129258 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -19.531 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -185.947707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.947707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.093432 (E_RNA) where: Base-Base interactions energy: -110.536 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.061 local terms energy: -75.496455 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -15.512 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -186.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.204003 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -50.044 Base-Backbone interact. energy: -0.675 local terms energy: -63.279458 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -6.749 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -151.617658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.617658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.677693 (E_RNA) where: Base-Base interactions energy: -86.026 where: short stacking energy: -39.380 Base-Backbone interact. energy: -1.124 local terms energy: -64.528159 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -9.152 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -139.740260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.761883 (E_RNA) where: Base-Base interactions energy: -76.233 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.477 local terms energy: -63.052255 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -8.375 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: 457 Temperature: 1.300000 Total energy: -136.002768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.002768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.002768 (E_RNA) where: Base-Base interactions energy: -78.984 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.088 local terms energy: -56.931145 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -8.405 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -131.740751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.740751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.420257 (E_RNA) where: Base-Base interactions energy: -90.694 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.113 local terms energy: -42.612990 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -5.976 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -243.124862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.124862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.124862 (E_RNA) where: Base-Base interactions energy: -165.662 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.051 local terms energy: -77.411980 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: -0.000 (S_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: 458 Temperature: 0.950000 Total energy: -222.285246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.285246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.417953 (E_RNA) where: Base-Base interactions energy: -148.201 where: short stacking energy: -70.945 Base-Backbone interact. energy: 0.636 local terms energy: -74.853075 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -19.378 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -198.835872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.835872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.993315 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.061 local terms energy: -66.869510 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -215.788316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.788316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824518 (E_RNA) where: Base-Base interactions energy: -139.956 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.004 local terms energy: -75.864729 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -20.015 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -197.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.239406 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.099 local terms energy: -66.445422 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -148.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.457941 (E_RNA) where: Base-Base interactions energy: -89.459 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.005 local terms energy: -58.994834 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -7.037 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -145.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.813710 (E_RNA) where: Base-Base interactions energy: -91.904 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.437 local terms energy: -53.472680 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.250000 Total energy: -137.627997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.627997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.730461 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -41.279 Base-Backbone interact. energy: -0.230 local terms energy: -68.431086 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -10.809 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -126.504867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.504867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.530119 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.268 local terms energy: -68.286334 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -4.646 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -118.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.653051 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -34.384 Base-Backbone interact. energy: -0.179 local terms energy: -62.615989 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -3.990 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: 459 Temperature: 0.900000 Total energy: -244.986170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.986170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.248931 (E_RNA) where: Base-Base interactions energy: -165.963 where: short stacking energy: -70.056 Base-Backbone interact. energy: -0.005 local terms energy: -79.280683 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -14.865 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -226.525718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.866888 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.098 local terms energy: -77.459358 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -224.547180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.547180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596391 (E_RNA) where: Base-Base interactions energy: -145.721 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.014 local terms energy: -78.861237 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -20.734 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -219.168276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.168276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.172037 (E_RNA) where: Base-Base interactions energy: -145.934 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.093 local terms energy: -73.145449 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -20.597 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: 459 Temperature: 1.100000 Total energy: -206.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.249536 (E_RNA) where: Base-Base interactions energy: -141.815 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.239 local terms energy: -64.195701 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -16.495 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: 459 Temperature: 1.150000 Total energy: -150.589066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.589066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.589066 (E_RNA) where: Base-Base interactions energy: -89.894 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.096 local terms energy: -60.598886 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.200000 Total energy: -150.369427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.369427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.545832 (E_RNA) where: Base-Base interactions energy: -95.733 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.551 local terms energy: -54.262281 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -5.309 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -143.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.568160 (E_RNA) where: Base-Base interactions energy: -80.759 where: short stacking energy: -51.737 Base-Backbone interact. energy: -0.036 local terms energy: -62.773138 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -11.940 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: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -127.907099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927472 (E_RNA) where: Base-Base interactions energy: -82.899 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.074 local terms energy: -44.954333 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -3.650 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -127.662990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.662990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.662990 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -39.789 Base-Backbone interact. energy: -0.213 local terms energy: -49.596816 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: -0.000 (S_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: 460 Temperature: 0.900000 Total energy: -232.025350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.025350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.025350 (E_RNA) where: Base-Base interactions energy: -159.195 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.020 local terms energy: -72.809986 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -18.489 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -221.247143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.247143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.318152 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.088 local terms energy: -85.079707 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 1.071 (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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -225.333996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.333996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.377279 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.128 local terms energy: -75.352599 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -17.524 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -211.209656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209656 (E_RNA) where: Base-Base interactions energy: -137.626 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.475 local terms energy: -73.108340 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -208.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.437233 (E_RNA) where: Base-Base interactions energy: -134.520 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.167 local terms energy: -73.750997 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -22.657 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -151.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.979390 (E_RNA) where: Base-Base interactions energy: -91.509 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.039 local terms energy: -60.430770 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -12.001 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -150.987307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.987307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.150332 (E_RNA) where: Base-Base interactions energy: -90.299 where: short stacking energy: -48.977 Base-Backbone interact. energy: 0.401 local terms energy: -61.252597 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -12.624 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -140.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.480981 (E_RNA) where: Base-Base interactions energy: -82.828 where: short stacking energy: -40.813 Base-Backbone interact. energy: -0.256 local terms energy: -57.397537 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -4.244 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -116.419544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.483276 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.379 local terms energy: -57.794664 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -132.902095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.902095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.902095 (E_RNA) where: Base-Base interactions energy: -78.856 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.213 local terms energy: -53.832206 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -6.451 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -240.558531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.575432 (E_RNA) where: Base-Base interactions energy: -160.167 where: short stacking energy: -69.397 Base-Backbone interact. energy: -0.012 local terms energy: -80.397341 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -21.631 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -214.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.320356 (E_RNA) where: Base-Base interactions energy: -135.117 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.009 local terms energy: -80.194204 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -215.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.649491 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.091 local terms energy: -72.526066 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -17.239 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -219.356112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.356112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.356112 (E_RNA) where: Base-Base interactions energy: -149.884 where: short stacking energy: -70.403 Base-Backbone interact. energy: -0.227 local terms energy: -69.245472 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -18.872 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -210.498647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.498647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498647 (E_RNA) where: Base-Base interactions energy: -132.296 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.708 local terms energy: -77.495110 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -19.918 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -158.508133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.508133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.616670 (E_RNA) where: Base-Base interactions energy: -90.504 where: short stacking energy: -51.248 Base-Backbone interact. energy: 0.236 local terms energy: -68.348564 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -13.975 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -144.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.042304 (E_RNA) where: Base-Base interactions energy: -84.094 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.102 local terms energy: -60.846884 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -10.869 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: 461 Temperature: 1.250000 Total energy: -174.490406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.490406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.748138 (E_RNA) where: Base-Base interactions energy: -113.935 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.059 local terms energy: -60.753757 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -15.425 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: 461 Temperature: 1.300000 Total energy: -126.548103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.548103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.550104 (E_RNA) where: Base-Base interactions energy: -73.687 where: short stacking energy: -30.467 Base-Backbone interact. energy: -0.416 local terms energy: -52.446807 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -0.948 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: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -127.514060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.514060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.618128 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -44.863 Base-Backbone interact. energy: -0.207 local terms energy: -55.482461 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -9.122 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: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -240.985292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.985292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.047389 (E_RNA) where: Base-Base interactions energy: -169.223 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.251 local terms energy: -71.572862 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -19.783 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -211.729427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.729427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.756329 (E_RNA) where: Base-Base interactions energy: -130.311 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.062 local terms energy: -81.383916 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -21.793 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -211.989615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989615 (E_RNA) where: Base-Base interactions energy: -140.847 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.107 local terms energy: -71.035162 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -183.998191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.998191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.998191 (E_RNA) where: Base-Base interactions energy: -115.264 where: short stacking energy: -57.649 Base-Backbone interact. energy: -1.017 local terms energy: -67.717947 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -10.281 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -205.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.240663 (E_RNA) where: Base-Base interactions energy: -129.430 where: short stacking energy: -56.557 Base-Backbone interact. energy: -1.030 local terms energy: -74.780140 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -14.902 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -177.834506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.834506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.860743 (E_RNA) where: Base-Base interactions energy: -117.926 where: short stacking energy: -59.696 Base-Backbone interact. energy: 0.501 local terms energy: -60.435527 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -9.779 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -139.360670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.360670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.360670 (E_RNA) where: Base-Base interactions energy: -79.841 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.346 local terms energy: -59.173897 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -3.557 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -135.778413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.778413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.786466 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -41.008 Base-Backbone interact. energy: 0.253 local terms energy: -54.432025 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -7.825 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: 462 Temperature: 1.300000 Total energy: -120.339612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.565044 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.010 local terms energy: -53.351344 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -4.911 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -113.552186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.552186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.684756 (E_RNA) where: Base-Base interactions energy: -63.813 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.294 local terms energy: -50.578000 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -247.669933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.669933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.669933 (E_RNA) where: Base-Base interactions energy: -164.543 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.341 local terms energy: -82.786493 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -17.840 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -217.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.600081 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.070 local terms energy: -76.135045 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -208.039880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.440538 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.111 local terms energy: -75.169361 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -187.747601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.747601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.747601 (E_RNA) where: Base-Base interactions energy: -124.475 where: short stacking energy: -57.787 Base-Backbone interact. energy: -0.383 local terms energy: -62.889241 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -9.963 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -181.801780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.801780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.821029 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -49.069 Base-Backbone interact. energy: 3.186 local terms energy: -67.337147 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -10.533 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: 463 Temperature: 1.150000 Total energy: -214.564249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564249 (E_RNA) where: Base-Base interactions energy: -135.598 where: short stacking energy: -62.315 Base-Backbone interact. energy: -0.044 local terms energy: -78.921731 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.804 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: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -161.374950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.374950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.421615 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -53.588 Base-Backbone interact. energy: -0.572 local terms energy: -66.127518 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.288 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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -134.285715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.285715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.311684 (E_RNA) where: Base-Base interactions energy: -71.347 where: short stacking energy: -33.977 Base-Backbone interact. energy: 0.262 local terms energy: -63.226126 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -7.586 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: 463 Temperature: 1.300000 Total energy: -99.533427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.533427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.610328 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.244 local terms energy: -55.372587 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -103.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.185069 (E_RNA) where: Base-Base interactions energy: -54.002 where: short stacking energy: -22.748 Base-Backbone interact. energy: -0.229 local terms energy: -48.954015 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -4.400 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -239.476280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.476280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.476280 (E_RNA) where: Base-Base interactions energy: -163.137 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.107 local terms energy: -76.232878 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -16.408 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -218.170330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.187029 (E_RNA) where: Base-Base interactions energy: -151.231 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.673 local terms energy: -66.283231 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -9.142 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: 464 Temperature: 1.000000 Total energy: -201.683454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.683454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.735730 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.208 local terms energy: -80.091004 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -16.972 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -211.470764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.470764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470764 (E_RNA) where: Base-Base interactions energy: -133.485 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.016 local terms energy: -77.969147 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -21.036 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: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -211.237439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.237439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.295553 (E_RNA) where: Base-Base interactions energy: -142.247 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.176 local terms energy: -68.872921 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -18.165 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -173.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.536019 (E_RNA) where: Base-Base interactions energy: -110.398 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.004 local terms energy: -63.133971 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -14.640 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -145.220686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.220686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.223265 (E_RNA) where: Base-Base interactions energy: -89.675 where: short stacking energy: -46.790 Base-Backbone interact. energy: -0.014 local terms energy: -55.534573 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -14.812 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -144.159689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159689 (E_RNA) where: Base-Base interactions energy: -84.105 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.113 local terms energy: -59.941809 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.430 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -133.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254797 (E_RNA) where: Base-Base interactions energy: -74.480 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.038 local terms energy: -58.736683 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -13.192 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -115.168174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189658 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -32.966 Base-Backbone interact. energy: -0.378 local terms energy: -56.761388 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -5.972 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: 465 Temperature: 0.900000 Total energy: -227.515840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.515840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.583009 (E_RNA) where: Base-Base interactions energy: -150.187 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.039 local terms energy: -77.356619 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -17.231 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -230.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.142617 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.313 local terms energy: -70.141277 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -194.249604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.249604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.272286 (E_RNA) where: Base-Base interactions energy: -123.497 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.232 local terms energy: -70.542750 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -15.896 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -218.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.593644 (E_RNA) where: Base-Base interactions energy: -138.011 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.008 local terms energy: -80.574826 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -18.345 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -197.826650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.826650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860437 (E_RNA) where: Base-Base interactions energy: -125.052 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.806 local terms energy: -72.002780 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -16.983 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -178.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.739416 (E_RNA) where: Base-Base interactions energy: -114.368 where: short stacking energy: -53.720 Base-Backbone interact. energy: 0.345 local terms energy: -64.716896 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -12.238 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -159.372459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.372459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.378601 (E_RNA) where: Base-Base interactions energy: -94.661 where: short stacking energy: -44.026 Base-Backbone interact. energy: -0.639 local terms energy: -64.078864 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -7.749 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -139.099656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.099656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.139088 (E_RNA) where: Base-Base interactions energy: -82.601 where: short stacking energy: -40.727 Base-Backbone interact. energy: -0.315 local terms energy: -56.224020 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -7.569 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -124.520343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.520343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.520343 (E_RNA) where: Base-Base interactions energy: -75.282 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.719 local terms energy: -48.519402 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -0.814 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -121.850054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.850054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.833093 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.011 local terms energy: -54.853321 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -231.745571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.745571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.752411 (E_RNA) where: Base-Base interactions energy: -154.484 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.021 local terms energy: -77.247006 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -16.342 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -223.630413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.630413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.691473 (E_RNA) where: Base-Base interactions energy: -151.840 where: short stacking energy: -72.433 Base-Backbone interact. energy: -0.195 local terms energy: -71.656438 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -17.003 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -205.340039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.340039 (E_RNA) where: Base-Base interactions energy: -140.471 where: short stacking energy: -63.888 Base-Backbone interact. energy: -0.001 local terms energy: -64.867744 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -19.685 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: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -196.703733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.703733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.703733 (E_RNA) where: Base-Base interactions energy: -133.682 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.352 local terms energy: -62.669809 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: -0.000 (S_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: 466 Temperature: 1.100000 Total energy: -206.799539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.799539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241139 (E_RNA) where: Base-Base interactions energy: -136.445 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.019 local terms energy: -70.776757 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -155.938468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.938468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.938468 (E_RNA) where: Base-Base interactions energy: -98.681 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.843 local terms energy: -56.414136 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -6.038 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -151.413827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.413827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.413827 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.442 local terms energy: -57.933788 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -8.615 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -135.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.176929 (E_RNA) where: Base-Base interactions energy: -80.276 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.278 local terms energy: -54.622347 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -6.574 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: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -121.947454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.178801 (E_RNA) where: Base-Base interactions energy: -76.897 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.597 local terms energy: -44.684860 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -5.281 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -128.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.671371 (E_RNA) where: Base-Base interactions energy: -81.158 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.242 local terms energy: -47.271575 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: 0.514 tors. eta vs tors. theta energy: -11.703 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -232.340523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.340523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.379043 (E_RNA) where: Base-Base interactions energy: -152.555 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.302 local terms energy: -79.521652 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -17.587 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: 467 Temperature: 0.950000 Total energy: -226.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115705 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.769 local terms energy: -69.919685 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_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: -216.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.245908 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -62.607 Base-Backbone interact. energy: 0.683 local terms energy: -69.524548 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_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: 467 Temperature: 1.050000 Total energy: -213.977366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048658 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.147 local terms energy: -69.449039 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -171.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.343759 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.171 local terms energy: -69.034079 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -13.620 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -158.491452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.491452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.491452 (E_RNA) where: Base-Base interactions energy: -96.700 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.817 local terms energy: -60.974334 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -12.164 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -139.059961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.059961 (E_RNA) where: Base-Base interactions energy: -87.975 where: short stacking energy: -35.455 Base-Backbone interact. energy: 2.200 local terms energy: -53.284847 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -138.727093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.727093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.737859 (E_RNA) where: Base-Base interactions energy: -90.502 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.229 local terms energy: -48.006611 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -4.963 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: 467 Temperature: 1.300000 Total energy: -141.263728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.263728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.303379 (E_RNA) where: Base-Base interactions energy: -81.487 where: short stacking energy: -49.576 Base-Backbone interact. energy: -0.019 local terms energy: -59.797133 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -12.382 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -132.257300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.257300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.301294 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -36.927 Base-Backbone interact. energy: -0.138 local terms energy: -58.531579 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -9.459 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -229.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359811 (E_RNA) where: Base-Base interactions energy: -158.697 where: short stacking energy: -67.704 Base-Backbone interact. energy: 0.912 local terms energy: -71.575229 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -16.579 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -219.901636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.901636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.901636 (E_RNA) where: Base-Base interactions energy: -139.898 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.423 local terms energy: -79.580635 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -19.323 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -220.457701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.516026 (E_RNA) where: Base-Base interactions energy: -149.136 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.031 local terms energy: -71.349097 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -19.531 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: 468 Temperature: 1.050000 Total energy: -214.241132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.241132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254777 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.282 local terms energy: -75.246838 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -20.324 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -168.927253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.927253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.963854 (E_RNA) where: Base-Base interactions energy: -96.262 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.130 local terms energy: -72.571740 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -16.889 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -155.069581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.069581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.069581 (E_RNA) where: Base-Base interactions energy: -91.055 where: short stacking energy: -44.261 Base-Backbone interact. energy: -0.259 local terms energy: -63.755434 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -8.760 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -178.915432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.155926 (E_RNA) where: Base-Base interactions energy: -124.256 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.155 local terms energy: -54.745600 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -12.670 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: 468 Temperature: 1.250000 Total energy: -143.447750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.447750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.447750 (E_RNA) where: Base-Base interactions energy: -96.131 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.105 local terms energy: -47.212001 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -3.338 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -141.076367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.076367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.120133 (E_RNA) where: Base-Base interactions energy: -86.052 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.353 local terms energy: -54.714608 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -9.756 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -117.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.463752 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -38.224 Base-Backbone interact. energy: -0.090 local terms energy: -50.879870 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -5.875 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -226.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.022832 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.242 local terms energy: -79.197368 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -14.376 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: 469 Temperature: 0.950000 Total energy: -218.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.764391 (E_RNA) where: Base-Base interactions energy: -138.745 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.591 local terms energy: -79.428102 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -15.843 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -209.422211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.422211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.422458 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.639 local terms energy: -64.674009 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -13.268 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -203.896436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.896436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050916 (E_RNA) where: Base-Base interactions energy: -130.018 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.069 local terms energy: -73.963974 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -18.881 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -212.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.842972 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.071 local terms energy: -64.056803 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -1.754 tors. eta vs tors. theta energy: -15.513 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -151.498388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.498388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.498388 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -44.133 Base-Backbone interact. energy: -1.639 local terms energy: -65.413873 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -12.787 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -173.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.741469 (E_RNA) where: Base-Base interactions energy: -112.968 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.309 local terms energy: -60.463940 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -3.754 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -137.911505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.911505 (E_RNA) where: Base-Base interactions energy: -89.904 where: short stacking energy: -40.977 Base-Backbone interact. energy: 0.086 local terms energy: -48.093107 where: bonds (distance) C4'-P energy: -8.749 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -1.800 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.300000 Total energy: -125.377184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.377184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.392378 (E_RNA) where: Base-Base interactions energy: -74.591 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.225 local terms energy: -50.576860 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -3.641 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: 469 Temperature: 1.350000 Total energy: -136.998432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.998432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.257433 (E_RNA) where: Base-Base interactions energy: -82.472 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.119 local terms energy: -54.665792 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -12.564 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -226.865647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.865647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.077512 (E_RNA) where: Base-Base interactions energy: -142.361 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.086 local terms energy: -84.630479 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -18.427 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: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -210.628598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.675824 (E_RNA) where: Base-Base interactions energy: -141.375 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.076 local terms energy: -69.224800 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -15.989 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: 470 Temperature: 1.000000 Total energy: -220.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563754 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -71.436 Base-Backbone interact. energy: 0.167 local terms energy: -72.489444 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -15.868 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -204.647168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.097083 (E_RNA) where: Base-Base interactions energy: -128.908 where: short stacking energy: -68.818 Base-Backbone interact. energy: 0.044 local terms energy: -77.232649 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 1.450 (S_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: 470 Temperature: 1.100000 Total energy: -198.121202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.121202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.121202 (E_RNA) where: Base-Base interactions energy: -134.192 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.076 local terms energy: -63.853224 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -12.835 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -164.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.018845 (E_RNA) where: Base-Base interactions energy: -98.585 where: short stacking energy: -54.265 Base-Backbone interact. energy: -0.093 local terms energy: -66.340614 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -11.697 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -153.964789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.964789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.991345 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.002 local terms energy: -61.899200 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -6.500 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: 470 Temperature: 1.250000 Total energy: -141.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.838151 (E_RNA) where: Base-Base interactions energy: -103.065 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.451 local terms energy: -38.322131 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -128.128387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.128387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.344593 (E_RNA) where: Base-Base interactions energy: -71.888 where: short stacking energy: -41.187 Base-Backbone interact. energy: 1.809 local terms energy: -58.265389 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -131.301036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301036 (E_RNA) where: Base-Base interactions energy: -82.797 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.079 local terms energy: -48.425374 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -9.719 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -223.622071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.622071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.702540 (E_RNA) where: Base-Base interactions energy: -149.555 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.086 local terms energy: -74.061328 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -16.077 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -230.317642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.398192 (E_RNA) where: Base-Base interactions energy: -157.037 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.124 local terms energy: -73.237099 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -18.605 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -215.241106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.241106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.241106 (E_RNA) where: Base-Base interactions energy: -139.891 where: short stacking energy: -67.384 Base-Backbone interact. energy: -0.086 local terms energy: -75.263431 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -21.745 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -218.543782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.543782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581882 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -66.308 Base-Backbone interact. energy: 0.745 local terms energy: -69.419583 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -8.297 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -17.470 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -200.669973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.669973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.697726 (E_RNA) where: Base-Base interactions energy: -135.106 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.023 local terms energy: -65.568336 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -18.680 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: 471 Temperature: 1.150000 Total energy: -172.654281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.654281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.777589 (E_RNA) where: Base-Base interactions energy: -108.815 where: short stacking energy: -50.671 Base-Backbone interact. energy: -1.140 local terms energy: -62.822825 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -17.344 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -145.262365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.262365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298241 (E_RNA) where: Base-Base interactions energy: -89.926 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.246 local terms energy: -55.126159 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -5.520 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -146.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.283477 (E_RNA) where: Base-Base interactions energy: -93.637 where: short stacking energy: -42.635 Base-Backbone interact. energy: -0.118 local terms energy: -52.529006 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -3.746 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -122.310915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.377171 (E_RNA) where: Base-Base interactions energy: -67.599 where: short stacking energy: -39.347 Base-Backbone interact. energy: -0.580 local terms energy: -54.198437 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -3.533 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -123.258551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.258551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.266974 (E_RNA) where: Base-Base interactions energy: -73.781 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.148 local terms energy: -49.337500 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -0.534 tors. eta vs tors. theta energy: -7.984 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: 472 Temperature: 0.900000 Total energy: -227.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040911 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -66.982 Base-Backbone interact. energy: -0.100 local terms energy: -82.755121 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.078 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -222.069628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.171304 (E_RNA) where: Base-Base interactions energy: -146.202 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.184 local terms energy: -75.785621 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.811 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -213.085015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.109943 (E_RNA) where: Base-Base interactions energy: -132.299 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.683 local terms energy: -80.127836 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -15.384 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -213.318134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.318134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358958 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.062 local terms energy: -71.865503 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.040 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -222.429682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.429682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.429682 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -64.411 Base-Backbone interact. energy: -0.065 local terms energy: -79.755958 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -23.868 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -194.915125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.915125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.915125 (E_RNA) where: Base-Base interactions energy: -132.891 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.091 local terms energy: -61.933576 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -14.472 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -136.452302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.452302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.452302 (E_RNA) where: Base-Base interactions energy: -83.513 where: short stacking energy: -34.184 Base-Backbone interact. energy: 4.026 local terms energy: -56.964697 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -118.890390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.890390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.926073 (E_RNA) where: Base-Base interactions energy: -63.741 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.003 local terms energy: -55.182218 where: bonds (distance) C4'-P energy: -7.931 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -6.505 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: 472 Temperature: 1.300000 Total energy: -125.664715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.698119 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -37.418 Base-Backbone interact. energy: 0.609 local terms energy: -54.556954 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -7.783 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -126.585041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.585041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.585041 (E_RNA) where: Base-Base interactions energy: -74.762 where: short stacking energy: -29.155 Base-Backbone interact. energy: -0.930 local terms energy: -50.893108 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: -0.000 (S_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: 473 Temperature: 0.900000 Total energy: -239.263294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.263294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.463843 (E_RNA) where: Base-Base interactions energy: -157.511 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.003 local terms energy: -81.950061 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -215.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.575832 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.050 local terms energy: -72.446828 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -12.406 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -205.586947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.586947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.688131 (E_RNA) where: Base-Base interactions energy: -136.904 where: short stacking energy: -60.133 Base-Backbone interact. energy: -0.151 local terms energy: -68.632577 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -12.997 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -213.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.251172 (E_RNA) where: Base-Base interactions energy: -135.814 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.004 local terms energy: -78.433063 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.987 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -207.077615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.077615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419153 (E_RNA) where: Base-Base interactions energy: -127.741 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.012 local terms energy: -79.666246 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -16.975 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -186.937582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.937582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.939925 (E_RNA) where: Base-Base interactions energy: -128.793 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.015 local terms energy: -58.132124 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -14.313 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -143.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.936274 (E_RNA) where: Base-Base interactions energy: -90.578 where: short stacking energy: -54.216 Base-Backbone interact. energy: 0.425 local terms energy: -53.783899 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -7.586 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -143.897301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.897301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.908018 (E_RNA) where: Base-Base interactions energy: -78.276 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.104 local terms energy: -65.528389 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -10.105 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -114.362069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.362069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.388367 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.532 local terms energy: -49.876742 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -3.975 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: 473 Temperature: 1.350000 Total energy: -128.821116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821116 (E_RNA) where: Base-Base interactions energy: -84.376 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.377 local terms energy: -44.067434 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: -0.000 (S_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: 474 Temperature: 0.900000 Total energy: -237.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636655 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.060 local terms energy: -79.949594 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -21.839 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -229.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.262137 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.725 local terms energy: -80.624949 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -18.416 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -217.718669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.718669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.841125 (E_RNA) where: Base-Base interactions energy: -140.024 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.074 local terms energy: -77.743574 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -215.665774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.665774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.668377 (E_RNA) where: Base-Base interactions energy: -144.306 where: short stacking energy: -62.013 Base-Backbone interact. energy: 0.481 local terms energy: -71.843143 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -15.975 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: 474 Temperature: 1.100000 Total energy: -188.216276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.216276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.216276 (E_RNA) where: Base-Base interactions energy: -121.884 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.247 local terms energy: -66.084859 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -10.073 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -203.706243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.706243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706243 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.563 local terms energy: -70.822589 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: -0.000 (S_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: 474 Temperature: 1.200000 Total energy: -145.631343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.631343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.632933 (E_RNA) where: Base-Base interactions energy: -79.900 where: short stacking energy: -44.677 Base-Backbone interact. energy: -0.123 local terms energy: -65.609369 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -11.865 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -147.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.835035 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -48.076 Base-Backbone interact. energy: -1.092 local terms energy: -53.976931 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -8.925 flat angles P-C4'-P energy: -5.453 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -112.365487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365487 (E_RNA) where: Base-Base interactions energy: -59.709 where: short stacking energy: -34.980 Base-Backbone interact. energy: 0.622 local terms energy: -53.278015 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -9.486 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -108.778886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.778886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.829998 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -20.917 Base-Backbone interact. energy: 1.756 local terms energy: -49.185228 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 3.150 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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -237.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.095255 (E_RNA) where: Base-Base interactions energy: -164.973 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.044 local terms energy: -72.077799 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -19.611 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -224.913438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.913438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.913438 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.004 local terms energy: -74.485174 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -214.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737595 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.504 local terms energy: -71.891846 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -20.690 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -203.703323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.703323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755004 (E_RNA) where: Base-Base interactions energy: -126.074 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.672 local terms energy: -77.008928 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -16.779 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -208.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.147188 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -70.384 Base-Backbone interact. energy: -0.101 local terms energy: -64.631370 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -9.829 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -15.563 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -191.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373673 (E_RNA) where: Base-Base interactions energy: -130.147 where: short stacking energy: -55.367 Base-Backbone interact. energy: -0.130 local terms energy: -61.096082 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -12.305 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -137.080779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.080779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.104836 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -30.987 Base-Backbone interact. energy: -0.109 local terms energy: -51.153970 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -5.245 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: 475 Temperature: 1.250000 Total energy: -129.948186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.948186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.084193 (E_RNA) where: Base-Base interactions energy: -76.593 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.797 local terms energy: -52.694218 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -0.194 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -112.290830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.290830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.558952 (E_RNA) where: Base-Base interactions energy: -61.306 where: short stacking energy: -37.568 Base-Backbone interact. energy: -0.301 local terms energy: -50.951665 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -125.213856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.213856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.363119 (E_RNA) where: Base-Base interactions energy: -69.799 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.285 local terms energy: -55.279099 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -4.254 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -230.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820277 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -70.098 Base-Backbone interact. energy: -0.028 local terms energy: -85.725592 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -23.130 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -222.495037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.495037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.559760 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.023 local terms energy: -75.385902 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -21.370 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -219.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.624337 (E_RNA) where: Base-Base interactions energy: -142.985 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.339 local terms energy: -76.300750 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.886 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -216.337046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.337046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.337046 (E_RNA) where: Base-Base interactions energy: -145.333 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.451 local terms energy: -70.553172 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -189.690819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.690819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944507 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -60.827 Base-Backbone interact. energy: -0.010 local terms energy: -69.239187 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -17.597 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -206.324882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.324882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.324882 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -62.895 Base-Backbone interact. energy: 0.746 local terms energy: -71.312290 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -13.794 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -161.819067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.819067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.819067 (E_RNA) where: Base-Base interactions energy: -91.901 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.211 local terms energy: -69.707027 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -133.363137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.363137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.363137 (E_RNA) where: Base-Base interactions energy: -79.868 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.708 local terms energy: -52.786819 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -7.023 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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -139.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.498053 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.026 local terms energy: -54.387314 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -10.778 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -128.934174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.934174 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.360 local terms energy: -48.789962 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -6.907 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -230.260028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.260028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.415781 (E_RNA) where: Base-Base interactions energy: -148.218 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.010 local terms energy: -82.188432 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -21.428 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -229.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.050907 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.006 local terms energy: -76.537756 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -20.796 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -221.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.004772 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.111 local terms energy: -72.144185 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -18.848 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -217.655615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.655615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702834 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.086 local terms energy: -69.873476 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -17.005 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -189.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.788451 (E_RNA) where: Base-Base interactions energy: -122.697 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.059 local terms energy: -67.032573 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -197.353740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.353740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.405388 (E_RNA) where: Base-Base interactions energy: -136.094 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.042 local terms energy: -61.269556 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -14.523 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -132.155099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.155099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.175451 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.154 local terms energy: -58.168368 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -6.406 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -165.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.049672 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.847 local terms energy: -58.913813 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -12.006 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -136.188480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.188480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.281202 (E_RNA) where: Base-Base interactions energy: -84.602 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.049 local terms energy: -52.630837 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 1.093 (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: 477 Temperature: 1.350000 Total energy: -119.107613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107613 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.090 local terms energy: -51.197504 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: -0.000 (S_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: 478 Temperature: 0.900000 Total energy: -225.452798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.452798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679442 (E_RNA) where: Base-Base interactions energy: -146.523 where: short stacking energy: -65.406 Base-Backbone interact. energy: -0.081 local terms energy: -79.075591 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -224.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.195042 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.032 local terms energy: -77.260165 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -21.212 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: 478 Temperature: 1.000000 Total energy: -232.266954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.266954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.266954 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.359 local terms energy: -75.382015 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -218.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.475715 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -71.445 Base-Backbone interact. energy: -0.132 local terms energy: -77.007726 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -18.943 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -201.461090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.461090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.492288 (E_RNA) where: Base-Base interactions energy: -139.507 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.043 local terms energy: -61.942718 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -15.907 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -197.545947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.664577 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -64.813 Base-Backbone interact. energy: -0.007 local terms energy: -75.563150 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -18.737 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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -158.152602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.152602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.154531 (E_RNA) where: Base-Base interactions energy: -91.808 where: short stacking energy: -52.237 Base-Backbone interact. energy: 0.081 local terms energy: -66.427618 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -13.182 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -120.530893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.594035 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.308 local terms energy: -64.568823 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -4.480 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: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -136.630830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.630830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.630830 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -38.782 Base-Backbone interact. energy: -0.847 local terms energy: -49.690574 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -1.450 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -130.082818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.082818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.082818 (E_RNA) where: Base-Base interactions energy: -85.246 where: short stacking energy: -40.747 Base-Backbone interact. energy: -0.242 local terms energy: -44.594962 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -1.013 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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -226.494623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.494623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.494623 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.020 local terms energy: -80.244437 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 0.950000 Total energy: -228.552448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.552448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.577237 (E_RNA) where: Base-Base interactions energy: -152.580 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.062 local terms energy: -75.935032 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -17.921 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -222.866573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866573 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.046 local terms energy: -76.151112 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.794 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -222.922486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922486 (E_RNA) where: Base-Base interactions energy: -148.066 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.076 local terms energy: -74.779920 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -23.922 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: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -202.209561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.209561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.441098 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.187 local terms energy: -69.011511 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -14.200 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -161.090762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.090762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.163694 (E_RNA) where: Base-Base interactions energy: -86.515 where: short stacking energy: -48.600 Base-Backbone interact. energy: -0.091 local terms energy: -74.557081 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -14.509 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -207.949181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.949181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.015824 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.180 local terms energy: -71.845258 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -14.164 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -146.642401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.805801 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -48.018 Base-Backbone interact. energy: -0.103 local terms energy: -62.293950 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -10.173 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -144.117997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.117997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.219597 (E_RNA) where: Base-Base interactions energy: -81.310 where: short stacking energy: -47.185 Base-Backbone interact. energy: -0.011 local terms energy: -62.899131 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -11.502 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -151.744929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.744929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.744929 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -38.824 Base-Backbone interact. energy: -0.384 local terms energy: -58.366563 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -7.618 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -231.448735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.448735 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -60.869 Base-Backbone interact. energy: -1.300 local terms energy: -73.436502 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -17.308 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -225.385794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.385794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.385794 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.016 local terms energy: -82.216830 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -25.408 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -219.750742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.750742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.750742 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.245 local terms energy: -75.220550 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -17.731 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -214.175793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.175793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.175793 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.000 local terms energy: -76.635003 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: -0.000 (S_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: 480 Temperature: 1.100000 Total energy: -202.826856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.826856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.155146 (E_RNA) where: Base-Base interactions energy: -130.271 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.214 local terms energy: -72.670388 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -13.402 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -187.974208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.974208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.033078 (E_RNA) where: Base-Base interactions energy: -120.335 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.008 local terms energy: -67.689453 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -14.428 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -159.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050153 (E_RNA) where: Base-Base interactions energy: -92.929 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.058 local terms energy: -66.062875 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -12.637 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -193.240179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.240179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.250217 (E_RNA) where: Base-Base interactions energy: -132.014 where: short stacking energy: -56.115 Base-Backbone interact. energy: 2.798 local terms energy: -64.033610 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -18.711 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -130.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.765644 (E_RNA) where: Base-Base interactions energy: -79.136 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.781 local terms energy: -50.848197 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -141.206714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.206714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.213481 (E_RNA) where: Base-Base interactions energy: -86.959 where: short stacking energy: -40.468 Base-Backbone interact. energy: 1.375 local terms energy: -55.629170 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -8.809 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -239.365903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365903 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.094 local terms energy: -74.993702 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -17.466 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -229.498892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.498892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516225 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.020 local terms energy: -81.527193 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -22.715 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: 481 Temperature: 1.000000 Total energy: -220.746696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.746696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770425 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.003 local terms energy: -81.469547 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -21.509 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: 481 Temperature: 1.050000 Total energy: -210.548990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.548990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665560 (E_RNA) where: Base-Base interactions energy: -137.743 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.018 local terms energy: -72.905253 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -16.440 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -201.850639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880059 (E_RNA) where: Base-Base interactions energy: -132.396 where: short stacking energy: -56.157 Base-Backbone interact. energy: -0.123 local terms energy: -69.360859 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -13.725 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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -162.967164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.967164 (E_RNA) where: Base-Base interactions energy: -100.351 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.024 local terms energy: -62.592616 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -13.967 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -153.932205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.932205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.964943 (E_RNA) where: Base-Base interactions energy: -89.490 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.019 local terms energy: -64.456594 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -9.716 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -138.102156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.102156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.110536 (E_RNA) where: Base-Base interactions energy: -80.008 where: short stacking energy: -39.710 Base-Backbone interact. energy: -0.254 local terms energy: -57.849147 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -4.100 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: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -146.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.097289 (E_RNA) where: Base-Base interactions energy: -97.171 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.593 local terms energy: -48.333384 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -11.465 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -131.094107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.094107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.094107 (E_RNA) where: Base-Base interactions energy: -76.591 where: short stacking energy: -41.571 Base-Backbone interact. energy: -0.028 local terms energy: -54.474638 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -7.891 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -236.457904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486258 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.002 local terms energy: -81.542214 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.125 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: 482 Temperature: 0.950000 Total energy: -226.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405348 (E_RNA) where: Base-Base interactions energy: -149.901 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.036 local terms energy: -76.467984 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -15.778 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -210.812717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.812717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.961942 (E_RNA) where: Base-Base interactions energy: -138.189 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.012 local terms energy: -72.761608 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -22.864 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -211.391829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.391829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.391829 (E_RNA) where: Base-Base interactions energy: -136.600 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.008 local terms energy: -74.783323 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -18.281 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -196.436761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.436761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.436761 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.155 local terms energy: -71.152649 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -9.086 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -188.816501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823401 (E_RNA) where: Base-Base interactions energy: -118.404 where: short stacking energy: -55.961 Base-Backbone interact. energy: 1.947 local terms energy: -72.366710 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -17.534 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: 482 Temperature: 1.200000 Total energy: -134.199607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.199607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.203555 (E_RNA) where: Base-Base interactions energy: -77.648 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.192 local terms energy: -56.362888 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -6.254 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: 482 Temperature: 1.250000 Total energy: -128.807666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.807666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.299978 (E_RNA) where: Base-Base interactions energy: -76.242 where: short stacking energy: -42.129 Base-Backbone interact. energy: 0.685 local terms energy: -53.743519 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -7.932 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -143.395907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.395907 (E_RNA) where: Base-Base interactions energy: -81.701 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.005 local terms energy: -61.690286 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -13.624 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -160.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.069025 (E_RNA) where: Base-Base interactions energy: -90.660 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.616 local terms energy: -69.792921 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.138 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -229.062164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.062164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.062164 (E_RNA) where: Base-Base interactions energy: -144.687 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.291 local terms energy: -84.083596 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 0.950000 Total energy: -236.984350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992560 (E_RNA) where: Base-Base interactions energy: -165.109 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.013 local terms energy: -71.870561 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -17.491 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -218.350845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.350845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.354845 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.000 local terms energy: -80.588954 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -22.300 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -205.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.984710 (E_RNA) where: Base-Base interactions energy: -137.011 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.142 local terms energy: -68.831531 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -12.581 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -212.350040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.350040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.357203 (E_RNA) where: Base-Base interactions energy: -139.752 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.099 local terms energy: -72.506550 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -16.640 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -190.720602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.720602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.720602 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.024 local terms energy: -66.807539 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -17.730 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -174.520632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.520632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.520632 (E_RNA) where: Base-Base interactions energy: -109.604 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.563 local terms energy: -64.353792 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -173.108813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.129727 (E_RNA) where: Base-Base interactions energy: -123.757 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.108 local terms energy: -49.263893 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -11.884 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -125.872860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.872860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.483079 (E_RNA) where: Base-Base interactions energy: -72.845 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.118 local terms energy: -53.519965 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -131.582884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.582884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.582884 (E_RNA) where: Base-Base interactions energy: -68.989 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.655 local terms energy: -61.938780 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -5.494 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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -240.889280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.889280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.889280 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -71.042 Base-Backbone interact. energy: -0.063 local terms energy: -77.386190 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -223.965696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.965696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145317 (E_RNA) where: Base-Base interactions energy: -140.691 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.069 local terms energy: -83.384479 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -216.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.729697 (E_RNA) where: Base-Base interactions energy: -141.372 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.513 local terms energy: -74.844781 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -18.553 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: 484 Temperature: 1.050000 Total energy: -215.336439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.370476 (E_RNA) where: Base-Base interactions energy: -145.199 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.599 local terms energy: -69.572366 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -20.490 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -176.028938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.028938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.028938 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.335 local terms energy: -67.449850 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -209.030674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.030674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.030674 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.034 local terms energy: -72.603695 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -21.540 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -162.768417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.768417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768417 (E_RNA) where: Base-Base interactions energy: -101.735 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.033 local terms energy: -61.000480 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -16.118 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -169.177388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.177388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.338833 (E_RNA) where: Base-Base interactions energy: -111.601 where: short stacking energy: -44.003 Base-Backbone interact. energy: 0.034 local terms energy: -57.771426 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -13.919 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -127.901044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901044 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -34.782 Base-Backbone interact. energy: -2.349 local terms energy: -56.824978 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: -0.000 (S_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: 484 Temperature: 1.350000 Total energy: -108.494636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.494636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651024 (E_RNA) where: Base-Base interactions energy: -55.358 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.576 local terms energy: -52.716637 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: 0.809 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -241.783043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.825710 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.281 local terms energy: -75.266276 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -16.901 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -230.770959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.770959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.772769 (E_RNA) where: Base-Base interactions energy: -149.927 where: short stacking energy: -77.156 Base-Backbone interact. energy: -1.594 local terms energy: -79.251908 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.023 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -218.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.590735 (E_RNA) where: Base-Base interactions energy: -156.176 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.084 local terms energy: -62.330751 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -14.850 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -209.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345643 (E_RNA) where: Base-Base interactions energy: -138.696 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.000 local terms energy: -70.649282 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -17.344 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -213.684293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.689659 (E_RNA) where: Base-Base interactions energy: -138.971 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.147 local terms energy: -74.571693 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -17.555 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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -182.752138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.752138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.791783 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -50.805 Base-Backbone interact. energy: -0.365 local terms energy: -69.472831 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -12.868 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -165.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.394990 (E_RNA) where: Base-Base interactions energy: -105.068 where: short stacking energy: -58.509 Base-Backbone interact. energy: 0.235 local terms energy: -60.561920 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -10.852 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -168.146978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.146978 (E_RNA) where: Base-Base interactions energy: -106.759 where: short stacking energy: -53.770 Base-Backbone interact. energy: -1.398 local terms energy: -59.989211 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.140 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -117.226659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.226659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.226659 (E_RNA) where: Base-Base interactions energy: -63.690 where: short stacking energy: -31.113 Base-Backbone interact. energy: 1.356 local terms energy: -54.892767 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -1.043 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -143.559810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.559810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.772775 (E_RNA) where: Base-Base interactions energy: -81.972 where: short stacking energy: -43.402 Base-Backbone interact. energy: -0.053 local terms energy: -61.747721 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -5.692 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -226.923702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.923702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933032 (E_RNA) where: Base-Base interactions energy: -147.801 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.043 local terms energy: -79.088365 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -22.352 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -223.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155413 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.050 local terms energy: -74.316234 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.509 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -211.013066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.013066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.066817 (E_RNA) where: Base-Base interactions energy: -136.703 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.067 local terms energy: -74.297461 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -15.536 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -208.277791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.153109 (E_RNA) where: Base-Base interactions energy: -142.845 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.397 local terms energy: -66.910424 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -157.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.426296 (E_RNA) where: Base-Base interactions energy: -94.850 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.119 local terms energy: -62.456862 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -9.736 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -204.773048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.773048 (E_RNA) where: Base-Base interactions energy: -137.941 where: short stacking energy: -57.641 Base-Backbone interact. energy: 0.705 local terms energy: -67.536535 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.612 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -187.363271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.363271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.363271 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.046 local terms energy: -60.783375 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -14.765 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -131.426942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.426942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.619630 (E_RNA) where: Base-Base interactions energy: -75.433 where: short stacking energy: -41.439 Base-Backbone interact. energy: -1.071 local terms energy: -55.116476 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -143.525158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.525158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693049 (E_RNA) where: Base-Base interactions energy: -82.947 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.258 local terms energy: -60.487817 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -10.033 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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -124.040642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.044401 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -46.386 Base-Backbone interact. energy: 0.040 local terms energy: -48.122764 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -2.653 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -232.169901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.169901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.190649 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -73.126 Base-Backbone interact. energy: 0.764 local terms energy: -81.470193 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -20.691 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -222.429537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.429537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539416 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.191 local terms energy: -76.004812 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -20.672 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: 487 Temperature: 1.000000 Total energy: -229.622002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.622002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.622002 (E_RNA) where: Base-Base interactions energy: -160.526 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.019 local terms energy: -69.076643 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_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: 487 Temperature: 1.050000 Total energy: -214.584166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.587302 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.364 local terms energy: -69.426027 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -15.912 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -205.178078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.178078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.280574 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.021 local terms energy: -73.551357 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -20.419 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -210.885255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.885255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.424385 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.000 local terms energy: -79.746938 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 1.539 (S_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: 487 Temperature: 1.200000 Total energy: -162.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690745 (E_RNA) where: Base-Base interactions energy: -105.185 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.115 local terms energy: -57.391403 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -9.166 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -15.862 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: 487 Temperature: 1.250000 Total energy: -141.218435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.218435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.303310 (E_RNA) where: Base-Base interactions energy: -82.917 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.237 local terms energy: -58.149358 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -9.473 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -145.227081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.227081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.421738 (E_RNA) where: Base-Base interactions energy: -93.907 where: short stacking energy: -47.231 Base-Backbone interact. energy: 3.033 local terms energy: -54.547948 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -11.126 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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -111.734231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.734231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.734231 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.024 local terms energy: -48.892327 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -5.629 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -236.343229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.343229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451216 (E_RNA) where: Base-Base interactions energy: -157.295 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.713 local terms energy: -78.443080 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -21.606 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -228.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.037099 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.925 local terms energy: -70.677779 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -20.144 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -214.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.835195 (E_RNA) where: Base-Base interactions energy: -138.644 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.122 local terms energy: -76.069232 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -16.425 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -206.012681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.131870 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -64.455 Base-Backbone interact. energy: -0.160 local terms energy: -62.116249 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -8.239 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -15.855 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -204.741608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.741608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717325 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.024 local terms energy: -79.847268 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -211.200844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.200844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.200844 (E_RNA) where: Base-Base interactions energy: -138.630 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.002 local terms energy: -72.568647 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -19.756 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -135.561715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.561715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.698512 (E_RNA) where: Base-Base interactions energy: -73.743 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.169 local terms energy: -61.786218 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -6.090 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -134.619037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.619037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633063 (E_RNA) where: Base-Base interactions energy: -89.799 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.096 local terms energy: -44.737883 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -7.923 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -5.105 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -124.371716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.371716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.453827 (E_RNA) where: Base-Base interactions energy: -74.675 where: short stacking energy: -39.345 Base-Backbone interact. energy: 1.415 local terms energy: -51.193800 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: 1.050 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -151.977713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.977713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.007054 (E_RNA) where: Base-Base interactions energy: -90.290 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.658 local terms energy: -61.058914 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -14.088 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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -241.041571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.041571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057373 (E_RNA) where: Base-Base interactions energy: -165.105 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.011 local terms energy: -75.941531 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -21.908 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -231.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.856164 (E_RNA) where: Base-Base interactions energy: -153.728 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.045 local terms energy: -78.083901 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -219.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.999949 (E_RNA) where: Base-Base interactions energy: -145.502 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.059 local terms energy: -74.439236 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -15.313 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -208.883809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164583 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.122 local terms energy: -66.922569 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -198.331690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.331690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.679084 (E_RNA) where: Base-Base interactions energy: -134.602 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.003 local terms energy: -64.073941 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -158.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.353893 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -46.416 Base-Backbone interact. energy: 0.658 local terms energy: -59.878213 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: -0.000 (S_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: 489 Temperature: 1.200000 Total energy: -148.082165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.082165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.082165 (E_RNA) where: Base-Base interactions energy: -91.327 where: short stacking energy: -41.207 Base-Backbone interact. energy: -0.096 local terms energy: -56.658564 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -8.563 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -148.105601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.217727 (E_RNA) where: Base-Base interactions energy: -78.421 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.045 local terms energy: -69.750956 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -11.000 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: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -125.414832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.414832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741539 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -34.013 Base-Backbone interact. energy: 0.514 local terms energy: -58.513181 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -6.086 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -153.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.076905 (E_RNA) where: Base-Base interactions energy: -97.692 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.866 local terms energy: -54.518744 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -13.818 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -234.006448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.006448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.034846 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.006 local terms energy: -82.016389 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -21.401 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -230.448196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.448196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.448196 (E_RNA) where: Base-Base interactions energy: -148.760 where: short stacking energy: -67.418 Base-Backbone interact. energy: 0.562 local terms energy: -82.250050 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -22.362 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: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -219.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.277921 (E_RNA) where: Base-Base interactions energy: -147.750 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.168 local terms energy: -71.359911 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -14.580 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: 490 Temperature: 1.050000 Total energy: -209.501115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.501115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.519212 (E_RNA) where: Base-Base interactions energy: -142.644 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.178 local terms energy: -66.697220 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -15.151 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: 490 Temperature: 1.100000 Total energy: -193.907655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.907655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.907655 (E_RNA) where: Base-Base interactions energy: -129.906 where: short stacking energy: -58.042 Base-Backbone interact. energy: -0.487 local terms energy: -63.515237 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.396 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -157.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.798822 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.330 local terms energy: -66.180963 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -11.960 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -148.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.526755 (E_RNA) where: Base-Base interactions energy: -80.801 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.093 local terms energy: -67.633173 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -11.144 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -136.128914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.182665 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.052 local terms energy: -52.812388 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -5.416 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: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -132.156323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.156323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.426138 (E_RNA) where: Base-Base interactions energy: -86.377 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.104 local terms energy: -45.945169 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: -10.026 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -120.978713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.978713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.177716 (E_RNA) where: Base-Base interactions energy: -69.191 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.021 local terms energy: -51.966115 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -1.510 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -240.246838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.246838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288774 (E_RNA) where: Base-Base interactions energy: -156.511 where: short stacking energy: -62.828 Base-Backbone interact. energy: -0.135 local terms energy: -83.642735 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.334 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: 491 Temperature: 0.950000 Total energy: -229.987768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.000996 (E_RNA) where: Base-Base interactions energy: -161.606 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.428 local terms energy: -67.967031 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -13.510 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: 491 Temperature: 1.000000 Total energy: -220.767127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.767127 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.032 local terms energy: -80.164332 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -18.433 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: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -203.373410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.373410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.405011 (E_RNA) where: Base-Base interactions energy: -137.046 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.308 local terms energy: -66.051112 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -11.907 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -213.146978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.163338 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.205 local terms energy: -68.213231 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -16.898 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: -171.247020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.247020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.247020 (E_RNA) where: Base-Base interactions energy: -105.606 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.330 local terms energy: -65.310786 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -12.489 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -144.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.360908 (E_RNA) where: Base-Base interactions energy: -86.983 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.044 local terms energy: -57.333877 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -9.294 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: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -159.258650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.258650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.289809 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -47.442 Base-Backbone interact. energy: 0.120 local terms energy: -59.833572 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -11.548 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: 491 Temperature: 1.300000 Total energy: -128.427096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.427096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.493680 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.059 local terms energy: -56.158295 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -8.959 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -116.127275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.127275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.127275 (E_RNA) where: Base-Base interactions energy: -64.233 where: short stacking energy: -30.125 Base-Backbone interact. energy: 0.646 local terms energy: -52.540106 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -233.495521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.495521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.576912 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -71.236 Base-Backbone interact. energy: 1.595 local terms energy: -78.587712 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -20.909 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -223.880302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.880302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.880302 (E_RNA) where: Base-Base interactions energy: -154.158 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.042 local terms energy: -69.680150 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -15.494 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: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -213.649605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.012437 (E_RNA) where: Base-Base interactions energy: -142.795 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.114 local terms energy: -71.103335 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -11.267 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -218.788212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.788212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.932283 (E_RNA) where: Base-Base interactions energy: -149.652 where: short stacking energy: -58.939 Base-Backbone interact. energy: -0.928 local terms energy: -68.352575 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -19.166 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -202.977159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.977159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.033270 (E_RNA) where: Base-Base interactions energy: -133.933 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.485 local terms energy: -68.614597 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -12.844 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -153.540343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.540343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.592269 (E_RNA) where: Base-Base interactions energy: -95.074 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.631 local terms energy: -57.887301 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -7.054 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: 492 Temperature: 1.200000 Total energy: -151.454038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.454038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.493764 (E_RNA) where: Base-Base interactions energy: -91.833 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.054 local terms energy: -59.607238 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -13.818 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -143.781405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.781405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.802338 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -43.906 Base-Backbone interact. energy: -0.126 local terms energy: -59.289882 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -8.181 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -133.850946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.850946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.859958 (E_RNA) where: Base-Base interactions energy: -75.912 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.009 local terms energy: -57.938969 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -3.693 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -127.122195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.122195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.133210 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.684 local terms energy: -52.237828 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -9.915 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) out arg RESULTS//1/miR-214-3p-dca4d5c8_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -237.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.174267 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.070 local terms energy: -83.111331 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -19.819 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -215.609059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914162 (E_RNA) where: Base-Base interactions energy: -144.364 where: short stacking energy: -69.157 Base-Backbone interact. energy: -0.126 local terms energy: -71.423633 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -13.070 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -220.567263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.567263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.567263 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.055 local terms energy: -77.788589 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -14.305 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: 493 Temperature: 1.050000 Total energy: -215.188496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.209507 (E_RNA) where: Base-Base interactions energy: -141.121 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.000 local terms energy: -74.088194 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -21.158 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -194.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.235925 (E_RNA) where: Base-Base interactions energy: -130.099 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.272 local terms energy: -64.865213 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -13.626 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -176.097630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.097630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.115904 (E_RNA) where: Base-Base interactions energy: -108.658 where: short stacking energy: -49.708 Base-Backbone interact. energy: 0.799 local terms energy: -68.256881 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.323 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -156.004575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.004575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.020583 (E_RNA) where: Base-Base interactions energy: -89.030 where: short stacking energy: -55.504 Base-Backbone interact. energy: -0.444 local terms energy: -66.546195 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -9.576 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: 493 Temperature: 1.250000 Total energy: -123.538864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538864 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -30.567 Base-Backbone interact. energy: -1.001 local terms energy: -57.894457 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.717 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -150.402248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.402248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.402651 (E_RNA) where: Base-Base interactions energy: -88.980 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.057 local terms energy: -61.365051 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -126.998878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.998878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.998878 (E_RNA) where: Base-Base interactions energy: -73.049 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.659 local terms energy: -53.291411 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -12.182 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -236.086470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.086470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.086470 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.019 local terms energy: -83.890202 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -21.440 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -213.204906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.204906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.204906 (E_RNA) where: Base-Base interactions energy: -142.754 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.247 local terms energy: -70.203843 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.000 (S_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: 494 Temperature: 1.000000 Total energy: -214.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.454609 (E_RNA) where: Base-Base interactions energy: -143.182 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.074 local terms energy: -71.198958 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -13.960 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -214.666167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.666167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.675611 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.226 local terms energy: -67.232217 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -14.602 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -214.786852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798532 (E_RNA) where: Base-Base interactions energy: -150.721 where: short stacking energy: -59.893 Base-Backbone interact. energy: -0.099 local terms energy: -63.979052 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -8.862 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -16.334 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -189.898141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.898141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233411 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.671 local terms energy: -72.860506 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -18.385 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -131.095150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.095150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.332275 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.165 local terms energy: -64.989543 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -8.102 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -171.596449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.596449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608055 (E_RNA) where: Base-Base interactions energy: -103.070 where: short stacking energy: -49.825 Base-Backbone interact. energy: -0.138 local terms energy: -68.400059 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -15.114 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -147.884907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.884907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.938826 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.149 local terms energy: -63.473956 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -7.746 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -118.979330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.987114 (E_RNA) where: Base-Base interactions energy: -70.456 where: short stacking energy: -41.833 Base-Backbone interact. energy: 0.355 local terms energy: -48.886159 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.470 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -228.259213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.582001 (E_RNA) where: Base-Base interactions energy: -147.307 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.293 local terms energy: -80.981136 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -21.178 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -220.492861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.492861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.495342 (E_RNA) where: Base-Base interactions energy: -143.839 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.132 local terms energy: -76.524268 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -17.989 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -208.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.853301 (E_RNA) where: Base-Base interactions energy: -135.731 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.304 local terms energy: -72.818331 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -17.044 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -207.633053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.633053 (E_RNA) where: Base-Base interactions energy: -138.498 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.048 local terms energy: -69.086645 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -15.713 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -198.663028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.663028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663028 (E_RNA) where: Base-Base interactions energy: -124.401 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.050 local terms energy: -74.212037 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_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: 495 Temperature: 1.150000 Total energy: -149.643143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.643143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.643143 (E_RNA) where: Base-Base interactions energy: -89.471 where: short stacking energy: -46.465 Base-Backbone interact. energy: -1.027 local terms energy: -59.144869 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -6.832 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -143.403499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.403499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.419537 (E_RNA) where: Base-Base interactions energy: -82.130 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.050 local terms energy: -61.240391 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -11.098 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: 495 Temperature: 1.250000 Total energy: -153.945612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.945612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.945612 (E_RNA) where: Base-Base interactions energy: -95.590 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.031 local terms energy: -58.323925 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -12.234 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: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -136.922538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.931931 (E_RNA) where: Base-Base interactions energy: -76.707 where: short stacking energy: -38.850 Base-Backbone interact. energy: -0.061 local terms energy: -60.163495 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -11.576 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -145.349919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.349919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.065487 (E_RNA) where: Base-Base interactions energy: -82.850 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.019 local terms energy: -63.196883 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -10.523 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -230.965025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.965025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965025 (E_RNA) where: Base-Base interactions energy: -152.679 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.010 local terms energy: -78.275357 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -19.365 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -220.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.398422 (E_RNA) where: Base-Base interactions energy: -149.106 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.022 local terms energy: -71.270664 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -20.422 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -226.870586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.875389 (E_RNA) where: Base-Base interactions energy: -153.229 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.602 local terms energy: -73.044160 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -23.999 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: 496 Temperature: 1.050000 Total energy: -210.829339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.829339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.829339 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -68.475 Base-Backbone interact. energy: 0.071 local terms energy: -69.250823 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -12.891 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -200.801228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.844807 (E_RNA) where: Base-Base interactions energy: -132.385 where: short stacking energy: -62.137 Base-Backbone interact. energy: -0.079 local terms energy: -68.380172 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -13.407 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -155.267156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.267156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.357451 (E_RNA) where: Base-Base interactions energy: -105.090 where: short stacking energy: -43.944 Base-Backbone interact. energy: 0.259 local terms energy: -50.526212 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -7.208 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -143.275342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.275342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.275342 (E_RNA) where: Base-Base interactions energy: -81.827 where: short stacking energy: -40.004 Base-Backbone interact. energy: -1.065 local terms energy: -60.383140 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -167.311417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.311417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.311417 (E_RNA) where: Base-Base interactions energy: -106.441 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.479 local terms energy: -60.391492 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -15.024 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: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -135.574645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.574645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.618275 (E_RNA) where: Base-Base interactions energy: -84.381 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.321 local terms energy: -50.916219 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -5.888 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -124.690812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.759215 (E_RNA) where: Base-Base interactions energy: -76.114 where: short stacking energy: -33.841 Base-Backbone interact. energy: -0.290 local terms energy: -48.355056 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -3.544 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE