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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-244684d3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-244684d3/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_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: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667933 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.624 local terms energy: -32.085000 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715695 (E_RNA) where: Base-Base interactions energy: -54.250 where: short stacking energy: -22.586 Base-Backbone interact. energy: -1.085 local terms energy: -32.381232 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.408 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -4.450 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 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: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525423 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.359 local terms energy: -33.011619 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023963 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.173 local terms energy: -30.886695 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -4.990 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.971 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918215 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.442 local terms energy: -32.145632 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.131 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: 4 Temperature: 1.350000 Total energy: -85.875544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.875544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.153226 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -22.911 Base-Backbone interact. energy: -1.287 local terms energy: -25.495612 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: 1.136 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -98.200851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.200851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200851 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.092 local terms energy: -33.743453 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -7.005 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874242 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.747 local terms energy: -32.514234 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.058121 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -25.811 Base-Backbone interact. energy: -1.073 local terms energy: -31.405607 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -6.278 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957414 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -31.314 Base-Backbone interact. energy: -1.632 local terms energy: -28.731398 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -5.796 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -97.207496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.231510 (E_RNA) where: Base-Base interactions energy: -67.558 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.979 local terms energy: -28.694492 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -2.781 flat angles C4'-P-C4' energy: -4.795 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 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: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -100.693158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693158 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -30.703 Base-Backbone interact. energy: -0.277 local terms energy: -32.184250 where: bonds (distance) C4'-P energy: -4.573 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -4.799 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.089113 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.910 local terms energy: -31.343059 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.291 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217369 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.190 local terms energy: -33.218710 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -4.236 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -8.984 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: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -93.442853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.442853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.514786 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.693 local terms energy: -27.497254 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -4.875 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -52.839419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.839419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.584932 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -10.463 Base-Backbone interact. energy: -0.131 local terms energy: -24.678260 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -5.637 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 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: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -105.186833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.186833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.244719 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -22.439 Base-Backbone interact. energy: -0.046 local terms energy: -35.131077 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -103.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.344552 (E_RNA) where: Base-Base interactions energy: -68.356 where: short stacking energy: -27.686 Base-Backbone interact. energy: -1.991 local terms energy: -32.997446 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.362 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -7.780 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: 7 Temperature: 1.150000 Total energy: -99.938737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.938737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.957899 (E_RNA) where: Base-Base interactions energy: -66.678 where: short stacking energy: -27.002 Base-Backbone interact. energy: -1.362 local terms energy: -31.918478 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -5.485 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: 7 Temperature: 1.200000 Total energy: -97.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.866404 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -23.815 Base-Backbone interact. energy: -1.506 local terms energy: -33.006504 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -97.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.015916 (E_RNA) where: Base-Base interactions energy: -62.177 where: short stacking energy: -22.888 Base-Backbone interact. energy: -0.731 local terms energy: -34.108328 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -7.312 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685213 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.048 local terms energy: -32.469648 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -85.818639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.963445 (E_RNA) where: Base-Base interactions energy: -57.887 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.009 local terms energy: -28.066941 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -5.964 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 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: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -108.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353041 (E_RNA) where: Base-Base interactions energy: -69.506 where: short stacking energy: -27.714 Base-Backbone interact. energy: -1.305 local terms energy: -37.541816 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486587 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.686 local terms energy: -36.414522 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.828 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -94.328552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.328552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.330695 (E_RNA) where: Base-Base interactions energy: -61.757 where: short stacking energy: -27.476 Base-Backbone interact. energy: -1.288 local terms energy: -31.285449 where: bonds (distance) C4'-P energy: -3.292 bonds (distance) P-C4' energy: -5.664 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -98.740773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.747483 (E_RNA) where: Base-Base interactions energy: -64.153 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.001 local terms energy: -34.593536 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -4.694 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -8.563 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -98.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607494 (E_RNA) where: Base-Base interactions energy: -66.108 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.148 local terms energy: -32.351127 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.239 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -5.870 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -89.171502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.171502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.254172 (E_RNA) where: Base-Base interactions energy: -60.756 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.022 local terms energy: -28.476521 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -5.650 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -93.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786842 (E_RNA) where: Base-Base interactions energy: -60.290 where: short stacking energy: -23.111 Base-Backbone interact. energy: -0.062 local terms energy: -33.434738 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -8.211 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -92.135253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.161693 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.487 local terms energy: -31.578764 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -107.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114311 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.007 local terms energy: -37.089775 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -103.331918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374905 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.290 local terms energy: -35.994388 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.978 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -100.229948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.229948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331275 (E_RNA) where: Base-Base interactions energy: -66.139 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.533 local terms energy: -33.658757 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.712 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -8.134 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -98.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085989 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.659 local terms energy: -33.157728 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.464 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -100.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331458 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -26.008 Base-Backbone interact. energy: -1.233 local terms energy: -35.763277 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.450 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -6.548 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -99.176405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.176405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229744 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.002 local terms energy: -35.656079 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -9.072 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: 9 Temperature: 1.250000 Total energy: -99.646570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.646570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.687889 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -24.629 Base-Backbone interact. energy: -1.052 local terms energy: -34.920045 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.813679 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.350 local terms energy: -28.933532 where: bonds (distance) C4'-P energy: -4.206 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -2.288 tors. eta vs tors. theta energy: -6.429 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -72.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.018376 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -16.479 Base-Backbone interact. energy: -0.325 local terms energy: -29.567911 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -2.517 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -111.971466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971466 (E_RNA) where: Base-Base interactions energy: -73.961 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.818 local terms energy: -37.192043 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -8.795 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -106.975553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.992116 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -28.064 Base-Backbone interact. energy: -1.726 local terms energy: -34.379756 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -104.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946572 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -26.930 Base-Backbone interact. energy: -1.124 local terms energy: -36.460243 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.648 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -98.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.733276 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.005 local terms energy: -33.513155 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -5.724 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -6.722 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -100.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831845 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -25.168 Base-Backbone interact. energy: -0.351 local terms energy: -31.988667 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -4.976 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -101.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.677076 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.088 local terms energy: -33.157917 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -7.686 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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -100.230026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.671909 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.117 local terms energy: -36.745665 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -5.756 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -83.535594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.535594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.127771 (E_RNA) where: Base-Base interactions energy: -55.855 where: short stacking energy: -27.122 Base-Backbone interact. energy: -0.039 local terms energy: -28.233562 where: bonds (distance) C4'-P energy: -6.084 bonds (distance) P-C4' energy: -3.271 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.679127 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.456 local terms energy: -27.630258 where: bonds (distance) C4'-P energy: -1.941 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -4.851 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -6.574 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -109.148327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.148327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.278427 (E_RNA) where: Base-Base interactions energy: -71.619 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.655 local terms energy: -37.004131 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -8.627 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.915833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.915833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.915833 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -31.845 Base-Backbone interact. energy: -1.449 local terms energy: -34.639456 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -8.949 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -100.343521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377586 (E_RNA) where: Base-Base interactions energy: -69.034 where: short stacking energy: -25.054 Base-Backbone interact. energy: -0.351 local terms energy: -30.992780 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -4.431 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -104.284555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.473838 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -27.679 Base-Backbone interact. energy: -1.525 local terms energy: -37.497416 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -6.744 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -8.521 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -101.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.518052 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.126 local terms energy: -37.184471 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -7.360 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: 11 Temperature: 1.150000 Total energy: -99.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551833 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.782 local terms energy: -33.057411 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.040 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -96.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.680435 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -23.919 Base-Backbone interact. energy: -0.002 local terms energy: -33.777110 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.919 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -91.891739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.891739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.906638 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -19.720 Base-Backbone interact. energy: -0.110 local terms energy: -33.863411 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -5.134 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: 11 Temperature: 1.300000 Total energy: -93.119137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.119137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.164690 (E_RNA) where: Base-Base interactions energy: -62.429 where: short stacking energy: -22.620 Base-Backbone interact. energy: -1.287 local terms energy: -29.447775 where: bonds (distance) C4'-P energy: -4.048 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -8.912 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.022067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114820 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.088 local terms energy: -30.864718 where: bonds (distance) C4'-P energy: -3.370 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -7.645 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -110.420884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446034 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -29.984 Base-Backbone interact. energy: -1.562 local terms energy: -37.648341 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -5.188 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -107.737066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.737066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738549 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.000 local terms energy: -36.301433 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -100.493012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.493012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.628348 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.000 local terms energy: -31.943533 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -3.504 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -103.620772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.620772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620772 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -27.730 Base-Backbone interact. energy: -1.916 local terms energy: -33.263419 where: bonds (distance) C4'-P energy: -8.200 bonds (distance) P-C4' energy: -5.434 flat angles C4'-P-C4' energy: -5.793 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -7.818 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -100.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525267 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.777 local terms energy: -32.039383 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -8.033 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -96.815023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815023 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -21.077 Base-Backbone interact. energy: -0.502 local terms energy: -34.426369 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -100.372134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.372134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.372134 (E_RNA) where: Base-Base interactions energy: -71.802 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.041 local terms energy: -28.528588 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -2.127 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -89.796622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.796622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.798804 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -20.614 Base-Backbone interact. energy: -0.755 local terms energy: -30.201500 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -5.265 flat angles C4'-P-C4' energy: -4.755 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -91.841218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.841218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.871064 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.652 local terms energy: -28.982334 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -5.025 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -88.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.867535 (E_RNA) where: Base-Base interactions energy: -63.543 where: short stacking energy: -26.873 Base-Backbone interact. energy: -1.305 local terms energy: -24.018899 where: bonds (distance) C4'-P energy: -5.322 bonds (distance) P-C4' energy: -3.699 flat angles C4'-P-C4' energy: -4.882 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -108.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.253054 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.904 local terms energy: -36.196065 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -8.773 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -104.998292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.067752 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.030 local terms energy: -40.211780 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -9.420 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -106.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.861983 (E_RNA) where: Base-Base interactions energy: -69.112 where: short stacking energy: -27.476 Base-Backbone interact. energy: -0.241 local terms energy: -37.509129 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -8.678 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -106.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759903 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.423 local terms energy: -36.671909 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.072 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -8.087 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -99.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.441885 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.164 local terms energy: -33.086167 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -5.840 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -5.125 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -99.026358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.034677 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.304 local terms energy: -33.744996 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -6.370 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.824425 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.133 local terms energy: -25.884260 where: bonds (distance) C4'-P energy: -1.995 bonds (distance) P-C4' energy: -4.956 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -92.494426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.494426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.561526 (E_RNA) where: Base-Base interactions energy: -58.373 where: short stacking energy: -22.552 Base-Backbone interact. energy: 0.358 local terms energy: -34.546881 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -5.336 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -95.258112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.258112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.288852 (E_RNA) where: Base-Base interactions energy: -67.271 where: short stacking energy: -27.243 Base-Backbone interact. energy: -0.342 local terms energy: -27.674987 where: bonds (distance) C4'-P energy: -3.028 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -5.460 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.488813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.488813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.530667 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -25.766 Base-Backbone interact. energy: -1.985 local terms energy: -28.167407 where: bonds (distance) C4'-P energy: -4.308 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -5.829 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -6.806 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: 14 Temperature: 0.900000 Total energy: -108.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019847 (E_RNA) where: Base-Base interactions energy: -71.660 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.845 local terms energy: -35.515440 where: bonds (distance) C4'-P energy: -7.290 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -8.972 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -108.344573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.449593 (E_RNA) where: Base-Base interactions energy: -69.283 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.019 local terms energy: -39.147995 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -7.655 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -104.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002556 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.002 local terms energy: -35.027959 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -7.059 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -106.099193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.113681 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.001 local terms energy: -36.134625 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -9.643 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -94.861352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.861352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878913 (E_RNA) where: Base-Base interactions energy: -64.368 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.001 local terms energy: -30.510377 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -4.886 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -4.958 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -96.458032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458032 (E_RNA) where: Base-Base interactions energy: -66.869 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.458 local terms energy: -29.131007 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -5.167 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -4.941 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -95.725998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.725998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.758878 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -28.065 Base-Backbone interact. energy: -0.093 local terms energy: -31.101450 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -92.877293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.944913 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.324 local terms energy: -35.150379 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -8.488 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: 14 Temperature: 1.300000 Total energy: -93.105617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.158588 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -22.025 Base-Backbone interact. energy: -0.181 local terms energy: -32.088855 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.164403 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -24.750 Base-Backbone interact. energy: -0.002 local terms energy: -26.937021 where: bonds (distance) C4'-P energy: -4.453 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.815 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -4.902 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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -107.050628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.050628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.104797 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.009 local terms energy: -37.432424 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -9.348 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -107.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.908080 (E_RNA) where: Base-Base interactions energy: -73.443 where: short stacking energy: -31.737 Base-Backbone interact. energy: -1.390 local terms energy: -33.074877 where: bonds (distance) C4'-P energy: -5.721 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.398 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -101.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.032427 (E_RNA) where: Base-Base interactions energy: -64.671 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.081 local terms energy: -37.280339 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -103.846272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.846272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.862021 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.029 local terms energy: -32.404457 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -5.393 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -7.064 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -102.481658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.491560 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.003 local terms energy: -37.101231 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.284446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425932 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.096 local terms energy: -37.054486 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -7.546 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -102.439841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.439841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.476407 (E_RNA) where: Base-Base interactions energy: -71.284 where: short stacking energy: -29.926 Base-Backbone interact. energy: -0.712 local terms energy: -30.480351 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -5.536 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -6.078 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: 15 Temperature: 1.250000 Total energy: -89.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.550803 (E_RNA) where: Base-Base interactions energy: -62.714 where: short stacking energy: -23.986 Base-Backbone interact. energy: -0.004 local terms energy: -26.832064 where: bonds (distance) C4'-P energy: -5.009 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -2.107 tors. eta vs tors. theta energy: -6.994 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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -95.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.176221 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -24.848 Base-Backbone interact. energy: -0.005 local terms energy: -30.081399 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -6.194 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -5.698 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: 15 Temperature: 1.350000 Total energy: -88.085179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.085179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.102812 (E_RNA) where: Base-Base interactions energy: -58.080 where: short stacking energy: -25.235 Base-Backbone interact. energy: -0.010 local terms energy: -30.012823 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -1.730 tors. eta vs tors. theta energy: -4.967 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -106.326925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.326925 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -32.303 Base-Backbone interact. energy: -1.208 local terms energy: -31.144048 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -6.448 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -105.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.007370 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.001 local terms energy: -38.503899 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.456 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -8.564 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -107.829550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.829550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.116385 (E_RNA) where: Base-Base interactions energy: -71.174 where: short stacking energy: -31.047 Base-Backbone interact. energy: -1.578 local terms energy: -35.364707 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -103.900117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.900117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.900117 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -30.805 Base-Backbone interact. energy: -0.148 local terms energy: -35.793116 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -5.214 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -101.607887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.607887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617200 (E_RNA) where: Base-Base interactions energy: -66.856 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.021 local terms energy: -34.740874 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -7.215 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: 16 Temperature: 1.150000 Total energy: -100.022684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.022684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.051689 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.002 local terms energy: -34.821241 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -100.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.834547 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.024 local terms energy: -34.734068 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -6.209 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -97.395877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.395877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.448118 (E_RNA) where: Base-Base interactions energy: -62.930 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.190 local terms energy: -34.328910 where: bonds (distance) C4'-P energy: -5.186 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -7.483 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -92.205430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.205430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205430 (E_RNA) where: Base-Base interactions energy: -62.739 where: short stacking energy: -23.084 Base-Backbone interact. energy: -0.327 local terms energy: -29.138562 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -2.597 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -4.914 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: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -89.904596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.904596 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -24.366 Base-Backbone interact. energy: -0.538 local terms energy: -26.184130 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -2.749 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -109.151670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.151670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156828 (E_RNA) where: Base-Base interactions energy: -73.781 where: short stacking energy: -31.689 Base-Backbone interact. energy: 0.006 local terms energy: -35.381586 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -8.753 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: 17 Temperature: 0.950000 Total energy: -106.894417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.972961 (E_RNA) where: Base-Base interactions energy: -66.596 where: short stacking energy: -26.993 Base-Backbone interact. energy: -0.000 local terms energy: -40.376476 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -8.933 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -99.039006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.039006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.326166 (E_RNA) where: Base-Base interactions energy: -66.208 where: short stacking energy: -26.515 Base-Backbone interact. energy: -0.104 local terms energy: -33.013646 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -5.216 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -103.939331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.939331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012450 (E_RNA) where: Base-Base interactions energy: -68.615 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.186 local terms energy: -35.211872 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -8.922 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -104.485378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.485378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.528050 (E_RNA) where: Base-Base interactions energy: -69.169 where: short stacking energy: -28.066 Base-Backbone interact. energy: -1.345 local terms energy: -34.013480 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -5.219 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -104.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179385 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -24.846 Base-Backbone interact. energy: -0.591 local terms energy: -38.135121 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -9.179 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -97.240862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.371412 (E_RNA) where: Base-Base interactions energy: -65.198 where: short stacking energy: -29.956 Base-Backbone interact. energy: -1.005 local terms energy: -31.168634 where: bonds (distance) C4'-P energy: -3.506 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.653 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.046287 (E_RNA) where: Base-Base interactions energy: -62.619 where: short stacking energy: -16.937 Base-Backbone interact. energy: -0.007 local terms energy: -30.420581 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -94.566351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.566351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.657386 (E_RNA) where: Base-Base interactions energy: -62.053 where: short stacking energy: -23.056 Base-Backbone interact. energy: -0.318 local terms energy: -32.286806 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -5.296 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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -87.332366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.332366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342002 (E_RNA) where: Base-Base interactions energy: -59.946 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.516 local terms energy: -26.880059 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.511 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -3.404 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: 18 Temperature: 0.900000 Total energy: -109.686049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709590 (E_RNA) where: Base-Base interactions energy: -70.503 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.013 local terms energy: -39.193893 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -103.085980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.085980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090729 (E_RNA) where: Base-Base interactions energy: -69.176 where: short stacking energy: -27.361 Base-Backbone interact. energy: -1.393 local terms energy: -32.522106 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -4.642 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: 18 Temperature: 1.000000 Total energy: -106.909930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.909930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.989703 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -27.530 Base-Backbone interact. energy: -1.461 local terms energy: -37.742434 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -100.800577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.800577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.804752 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -24.096 Base-Backbone interact. energy: -0.036 local terms energy: -35.132749 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -101.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.847484 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -26.854 Base-Backbone interact. energy: -0.186 local terms energy: -39.195726 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -7.318 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -101.646400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.646400 (E_RNA) where: Base-Base interactions energy: -66.873 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.650 local terms energy: -34.123287 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -4.821 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -95.174796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174796 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -25.603 Base-Backbone interact. energy: -0.000 local terms energy: -32.207201 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -5.462 flat angles C4'-P-C4' energy: -5.452 flat angles P-C4'-P energy: -5.821 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -94.078649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.078649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.167104 (E_RNA) where: Base-Base interactions energy: -59.209 where: short stacking energy: -20.879 Base-Backbone interact. energy: -0.645 local terms energy: -34.313129 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -5.864 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -89.823291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.823291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.983037 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -22.945 Base-Backbone interact. energy: -0.317 local terms energy: -29.248080 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -4.830 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -91.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.579633 (E_RNA) where: Base-Base interactions energy: -58.788 where: short stacking energy: -24.196 Base-Backbone interact. energy: -0.566 local terms energy: -32.226090 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.346 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -106.615785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.615785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.615785 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.596 local terms energy: -37.111689 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -109.566282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.566282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660908 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -30.675 Base-Backbone interact. energy: -0.121 local terms energy: -36.994189 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -5.469 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -108.350225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.350225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.350225 (E_RNA) where: Base-Base interactions energy: -71.575 where: short stacking energy: -29.356 Base-Backbone interact. energy: -0.000 local terms energy: -36.775249 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -5.274 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -104.379804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.379804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.406040 (E_RNA) where: Base-Base interactions energy: -71.475 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.740 local terms energy: -32.191451 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -4.878 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -6.871 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.835272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.835272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.853475 (E_RNA) where: Base-Base interactions energy: -65.751 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.017 local terms energy: -35.085186 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -98.399780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.399780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.727680 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.012 local terms energy: -30.012657 where: bonds (distance) C4'-P energy: -5.956 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -5.471 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -7.713 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -94.326184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.326184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.561603 (E_RNA) where: Base-Base interactions energy: -64.151 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.001 local terms energy: -30.409914 where: bonds (distance) C4'-P energy: -3.949 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -8.520 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -93.034119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.034119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.057719 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.001 local terms energy: -30.028855 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -1.701 tors. eta vs tors. theta energy: -5.890 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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -96.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.585583 (E_RNA) where: Base-Base interactions energy: -65.824 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.069 local terms energy: -30.691764 where: bonds (distance) C4'-P energy: -3.523 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.480 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -7.165 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.588919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.645991 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.090 local terms energy: -26.779721 where: bonds (distance) C4'-P energy: -5.762 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -2.963 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -5.652 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -105.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.370858 (E_RNA) where: Base-Base interactions energy: -73.605 where: short stacking energy: -31.016 Base-Backbone interact. energy: -1.291 local terms energy: -30.475079 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -5.341 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -105.733457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.748243 (E_RNA) where: Base-Base interactions energy: -68.109 where: short stacking energy: -27.335 Base-Backbone interact. energy: -1.929 local terms energy: -35.710020 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -103.276974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.276974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.472577 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -29.518 Base-Backbone interact. energy: -0.002 local terms energy: -36.264250 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -7.770 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -105.508946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.508946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.508946 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.218 local terms energy: -35.121197 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -4.276 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -9.341 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -100.884038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.884038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.884038 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.148 local terms energy: -31.979494 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -5.460 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -7.757 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -101.379058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.379058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.414036 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -27.496 Base-Backbone interact. energy: -1.255 local terms energy: -31.765519 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -8.034 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -101.538782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572093 (E_RNA) where: Base-Base interactions energy: -66.520 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.083 local terms energy: -34.969022 where: bonds (distance) C4'-P energy: -5.674 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -9.245 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: 20 Temperature: 1.250000 Total energy: -99.101575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.101575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.147659 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.932 local terms energy: -30.781431 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -7.503 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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -90.951101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.029989 (E_RNA) where: Base-Base interactions energy: -59.854 where: short stacking energy: -23.081 Base-Backbone interact. energy: -0.001 local terms energy: -31.174915 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -5.338 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -84.726326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.325499 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -21.237 Base-Backbone interact. energy: -0.006 local terms energy: -31.645198 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.599 (S_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: 21 Temperature: 0.900000 Total energy: -107.127477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127477 (E_RNA) where: Base-Base interactions energy: -70.707 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.001 local terms energy: -36.418978 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -5.702 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -105.174639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.174639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243101 (E_RNA) where: Base-Base interactions energy: -70.361 where: short stacking energy: -28.986 Base-Backbone interact. energy: -1.743 local terms energy: -33.139164 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -3.922 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -9.003 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -105.854805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.854805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.902758 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -33.148 Base-Backbone interact. energy: 0.762 local terms energy: -32.661522 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -3.029 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -9.062 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: 21 Temperature: 1.050000 Total energy: -105.579375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662428 (E_RNA) where: Base-Base interactions energy: -66.261 where: short stacking energy: -28.299 Base-Backbone interact. energy: -1.048 local terms energy: -38.353327 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -104.400394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.400394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.444399 (E_RNA) where: Base-Base interactions energy: -71.736 where: short stacking energy: -30.063 Base-Backbone interact. energy: -1.923 local terms energy: -30.784740 where: bonds (distance) C4'-P energy: -4.774 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: -5.067 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: 21 Temperature: 1.150000 Total energy: -103.863087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.863087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871220 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.001 local terms energy: -33.033818 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -5.839 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -102.239647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.239647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.239647 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -24.285 Base-Backbone interact. energy: -0.070 local terms energy: -36.032743 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -5.710 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.492373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.492373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.492373 (E_RNA) where: Base-Base interactions energy: -62.426 where: short stacking energy: -22.676 Base-Backbone interact. energy: -0.387 local terms energy: -32.679733 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -94.559780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.559780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.578782 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -20.065 Base-Backbone interact. energy: -0.327 local terms energy: -29.219269 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -6.828 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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -86.537540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.537540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.553809 (E_RNA) where: Base-Base interactions energy: -58.545 where: short stacking energy: -17.794 Base-Backbone interact. energy: -0.360 local terms energy: -27.649090 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -3.731 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -4.610 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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -109.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.996690 (E_RNA) where: Base-Base interactions energy: -73.052 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.021 local terms energy: -36.924232 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -106.309760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.309760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.327617 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -26.987 Base-Backbone interact. energy: -0.512 local terms energy: -39.403028 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -9.577 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -108.383508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.383508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.383508 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -28.016 Base-Backbone interact. energy: -1.383 local terms energy: -35.400018 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -102.498583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.498583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.583430 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -28.372 Base-Backbone interact. energy: -0.294 local terms energy: -34.379722 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -8.258 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -96.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751987 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -24.659 Base-Backbone interact. energy: -0.423 local terms energy: -32.106770 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_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: 22 Temperature: 1.150000 Total energy: -96.273650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.273650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.273650 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -26.546 Base-Backbone interact. energy: -1.388 local terms energy: -28.749159 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.192 flat angles C4'-P-C4' energy: -5.014 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -4.541 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -101.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813704 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -25.604 Base-Backbone interact. energy: -0.180 local terms energy: -33.462772 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -9.148 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: 22 Temperature: 1.250000 Total energy: -90.977832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.977832 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -20.148 Base-Backbone interact. energy: -1.607 local terms energy: -30.157354 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -2.195 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -7.000 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: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -94.428412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.789404 (E_RNA) where: Base-Base interactions energy: -60.437 where: short stacking energy: -24.978 Base-Backbone interact. energy: -1.194 local terms energy: -33.158057 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -2.924 tors. eta vs tors. theta energy: -8.131 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -80.113452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.226224 (E_RNA) where: Base-Base interactions energy: -58.070 where: short stacking energy: -23.162 Base-Backbone interact. energy: -0.104 local terms energy: -22.051506 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -0.641 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -2.258 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -109.682400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.682400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.813968 (E_RNA) where: Base-Base interactions energy: -73.414 where: short stacking energy: -32.489 Base-Backbone interact. energy: -1.132 local terms energy: -35.268330 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -5.304 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -9.769 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -104.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051292 (E_RNA) where: Base-Base interactions energy: -67.106 where: short stacking energy: -27.905 Base-Backbone interact. energy: -1.717 local terms energy: -35.228280 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.058 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -7.217 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: 23 Temperature: 1.000000 Total energy: -104.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.027934 (E_RNA) where: Base-Base interactions energy: -68.994 where: short stacking energy: -27.594 Base-Backbone interact. energy: -1.214 local terms energy: -33.820052 where: bonds (distance) C4'-P energy: -4.962 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -103.843048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.848384 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -29.188 Base-Backbone interact. energy: -1.341 local terms energy: -36.120626 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -100.965306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965852 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.276 local terms energy: -31.883494 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -3.531 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -7.471 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -102.594637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.594637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.594637 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.319 local terms energy: -32.081080 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -3.677 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -6.706 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -97.525030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.525030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.560868 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.107 local terms energy: -32.013768 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.775 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -100.966126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.966126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.061274 (E_RNA) where: Base-Base interactions energy: -66.767 where: short stacking energy: -27.027 Base-Backbone interact. energy: -1.673 local terms energy: -32.621283 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.672 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -7.496 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -89.840832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.840832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.964147 (E_RNA) where: Base-Base interactions energy: -59.359 where: short stacking energy: -22.612 Base-Backbone interact. energy: -0.917 local terms energy: -29.688847 where: bonds (distance) C4'-P energy: -5.715 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -3.466 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: 23 Temperature: 1.350000 Total energy: -93.288292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.288292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.288292 (E_RNA) where: Base-Base interactions energy: -60.389 where: short stacking energy: -27.288 Base-Backbone interact. energy: -0.267 local terms energy: -32.632289 where: bonds (distance) C4'-P energy: -5.829 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -8.958 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: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -106.925078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.925078 (E_RNA) where: Base-Base interactions energy: -70.134 where: short stacking energy: -27.906 Base-Backbone interact. energy: -0.279 local terms energy: -36.511892 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -6.739 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: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -106.731752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.731752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.731752 (E_RNA) where: Base-Base interactions energy: -69.423 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.388 local terms energy: -36.920612 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -4.240 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -104.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.048497 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.101 local terms energy: -31.898291 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -3.722 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -7.112 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -107.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266626 (E_RNA) where: Base-Base interactions energy: -72.875 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.026 local terms energy: -34.366424 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -6.794 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -102.424853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.463460 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -27.530 Base-Backbone interact. energy: -0.344 local terms energy: -31.902420 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -4.629 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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -101.887783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.887783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.998760 (E_RNA) where: Base-Base interactions energy: -66.860 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.716 local terms energy: -34.422556 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -7.674 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -95.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.254452 (E_RNA) where: Base-Base interactions energy: -67.219 where: short stacking energy: -22.769 Base-Backbone interact. energy: -0.454 local terms energy: -27.581382 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -7.087 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -3.730 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -84.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.319905 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -19.827 Base-Backbone interact. energy: -0.042 local terms energy: -24.973139 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -4.847 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -91.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.487643 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -27.624 Base-Backbone interact. energy: -0.013 local terms energy: -30.154446 where: bonds (distance) C4'-P energy: -4.529 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -6.749 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -88.221528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.221528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.293741 (E_RNA) where: Base-Base interactions energy: -60.236 where: short stacking energy: -22.962 Base-Backbone interact. energy: -0.561 local terms energy: -27.497359 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -3.763 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -4.843 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -108.047405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.116795 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.825 local terms energy: -36.100631 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -5.956 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -103.058719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.088579 (E_RNA) where: Base-Base interactions energy: -68.337 where: short stacking energy: -24.874 Base-Backbone interact. energy: -1.889 local terms energy: -32.863483 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -5.737 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: 25 Temperature: 1.000000 Total energy: -105.285656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.285656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348355 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -27.285 Base-Backbone interact. energy: -0.123 local terms energy: -37.751058 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -97.933869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.933869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.933869 (E_RNA) where: Base-Base interactions energy: -65.909 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.235 local terms energy: -31.789062 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -6.975 flat angles P-C4'-P energy: -2.521 tors. eta vs tors. theta energy: -6.917 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -105.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.098758 (E_RNA) where: Base-Base interactions energy: -70.185 where: short stacking energy: -28.388 Base-Backbone interact. energy: -1.601 local terms energy: -33.313166 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -3.894 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -8.274 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -102.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.773334 (E_RNA) where: Base-Base interactions energy: -67.854 where: short stacking energy: -25.902 Base-Backbone interact. energy: -0.749 local terms energy: -34.170913 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -4.847 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -97.114212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.114212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.114212 (E_RNA) where: Base-Base interactions energy: -62.851 where: short stacking energy: -22.064 Base-Backbone interact. energy: -0.016 local terms energy: -34.247287 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -8.689 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -93.770280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.770280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825412 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -21.617 Base-Backbone interact. energy: -0.508 local terms energy: -34.580882 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -6.203 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -96.234091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.234091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.489362 (E_RNA) where: Base-Base interactions energy: -62.773 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.290 local terms energy: -33.426667 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -5.576 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -91.736223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.736223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.762230 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.453 local terms energy: -31.508083 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -6.954 flat angles C4'-P-C4' energy: -4.968 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.610 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -110.900214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.900214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.949513 (E_RNA) where: Base-Base interactions energy: -70.900 where: short stacking energy: -29.254 Base-Backbone interact. energy: -1.326 local terms energy: -38.723488 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -7.581 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -107.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758828 (E_RNA) where: Base-Base interactions energy: -69.805 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.596 local terms energy: -37.357724 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -7.818 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -108.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.646408 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -32.239 Base-Backbone interact. energy: -1.222 local terms energy: -35.877015 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -7.640 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -7.379 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -101.947342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.947342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.466113 (E_RNA) where: Base-Base interactions energy: -65.561 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.407 local terms energy: -36.498597 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.019 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -99.833572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.833572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.833572 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.891 local terms energy: -32.926784 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -5.790 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -7.791 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -103.289057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.289057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481350 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.000 local terms energy: -36.040518 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -9.366 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -97.551566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.725023 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -28.953 Base-Backbone interact. energy: -0.001 local terms energy: -27.641337 where: bonds (distance) C4'-P energy: -4.566 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -4.963 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -90.203320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.203320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.297618 (E_RNA) where: Base-Base interactions energy: -61.388 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.001 local terms energy: -28.908038 where: bonds (distance) C4'-P energy: -3.824 bonds (distance) P-C4' energy: -5.997 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -88.251934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.251934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.273886 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -23.846 Base-Backbone interact. energy: 2.492 local terms energy: -28.115228 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -4.363 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -85.494084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.494084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.745924 (E_RNA) where: Base-Base interactions energy: -55.110 where: short stacking energy: -21.352 Base-Backbone interact. energy: -0.003 local terms energy: -30.632858 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -3.872 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: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -109.111411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.231927 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.000 local terms energy: -37.230054 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -110.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745805 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.817 local terms energy: -40.606768 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -7.642 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -108.852239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.864134 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.259 local terms energy: -36.451292 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -7.811 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -99.659037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.659037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.823750 (E_RNA) where: Base-Base interactions energy: -62.596 where: short stacking energy: -27.652 Base-Backbone interact. energy: -1.172 local terms energy: -36.055215 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -101.182351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.182351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196008 (E_RNA) where: Base-Base interactions energy: -71.021 where: short stacking energy: -29.400 Base-Backbone interact. energy: -0.331 local terms energy: -29.843902 where: bonds (distance) C4'-P energy: -4.624 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.372 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -8.665 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -95.209866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.209866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.217308 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -21.922 Base-Backbone interact. energy: -0.281 local terms energy: -34.245760 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -6.163 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -94.438763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.438763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.604956 (E_RNA) where: Base-Base interactions energy: -64.651 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.473 local terms energy: -29.480859 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -6.589 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -6.331 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -97.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.123908 (E_RNA) where: Base-Base interactions energy: -60.118 where: short stacking energy: -25.089 Base-Backbone interact. energy: -1.037 local terms energy: -38.968309 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -95.143754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.155302 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -27.525 Base-Backbone interact. energy: -0.009 local terms energy: -32.784782 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -6.711 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: 27 Temperature: 1.350000 Total energy: -85.818449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.818449 (E_RNA) where: Base-Base interactions energy: -54.509 where: short stacking energy: -19.166 Base-Backbone interact. energy: -0.462 local terms energy: -30.846655 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -5.225 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -110.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.369861 (E_RNA) where: Base-Base interactions energy: -74.011 where: short stacking energy: -26.257 Base-Backbone interact. energy: -1.287 local terms energy: -35.071484 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.403 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -8.300 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: 28 Temperature: 0.950000 Total energy: -109.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.466048 (E_RNA) where: Base-Base interactions energy: -72.974 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.584 local terms energy: -35.907864 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -9.251 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: 28 Temperature: 1.000000 Total energy: -104.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.643917 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.290 local terms energy: -38.381812 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -95.512959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.512959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.571038 (E_RNA) where: Base-Base interactions energy: -59.709 where: short stacking energy: -19.312 Base-Backbone interact. energy: -1.252 local terms energy: -34.609548 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -103.591956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.591956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.857308 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -26.547 Base-Backbone interact. energy: -1.758 local terms energy: -37.514898 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -6.975 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -99.670947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.670947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.670947 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.001 local terms energy: -28.401731 where: bonds (distance) C4'-P energy: -5.241 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -4.027 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -8.709 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185610 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -24.023 Base-Backbone interact. energy: 0.150 local terms energy: -35.474740 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -7.030 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -101.777139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.777139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.853992 (E_RNA) where: Base-Base interactions energy: -66.758 where: short stacking energy: -29.471 Base-Backbone interact. energy: -1.492 local terms energy: -33.604337 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -6.384 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: 28 Temperature: 1.300000 Total energy: -94.076973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.076973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.110407 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.002 local terms energy: -35.100660 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -7.154 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -93.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788671 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -20.224 Base-Backbone interact. energy: -0.737 local terms energy: -31.761873 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -4.862 flat angles C4'-P-C4' energy: -6.664 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -7.517 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -108.420113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.420113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.430453 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.001 local terms energy: -36.913567 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -106.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.608992 (E_RNA) where: Base-Base interactions energy: -69.481 where: short stacking energy: -29.562 Base-Backbone interact. energy: -1.356 local terms energy: -35.771967 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.998 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -6.274 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -106.015028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189280 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -29.367 Base-Backbone interact. energy: -2.518 local terms energy: -37.014675 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -4.551 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -106.471314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.471314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.490413 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.950 local terms energy: -37.580100 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.344 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -97.456409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.456409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.502974 (E_RNA) where: Base-Base interactions energy: -68.853 where: short stacking energy: -26.183 Base-Backbone interact. energy: -0.072 local terms energy: -28.578287 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -7.771 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -99.163610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.163610 (E_RNA) where: Base-Base interactions energy: -66.282 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.066 local terms energy: -32.815962 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.887 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -7.484 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -97.904276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.904276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.023279 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -28.741 Base-Backbone interact. energy: -1.332 local terms energy: -35.054694 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -92.610863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.610863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610863 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -23.092 Base-Backbone interact. energy: -0.052 local terms energy: -31.719768 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.157 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -4.205 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -98.557898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.557898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.562045 (E_RNA) where: Base-Base interactions energy: -63.796 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.001 local terms energy: -34.765532 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -9.900 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -87.289985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.289985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.680049 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -23.609 Base-Backbone interact. energy: -0.000 local terms energy: -34.382064 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.676 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -107.690401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.690401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748323 (E_RNA) where: Base-Base interactions energy: -70.710 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.084 local terms energy: -36.953632 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -8.587 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -110.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.646783 (E_RNA) where: Base-Base interactions energy: -74.686 where: short stacking energy: -31.634 Base-Backbone interact. energy: -0.092 local terms energy: -35.869009 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -106.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.453798 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -28.234 Base-Backbone interact. energy: -1.397 local terms energy: -40.493246 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.526 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -9.371 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -103.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032857 (E_RNA) where: Base-Base interactions energy: -68.521 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.025 local terms energy: -34.487108 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.017 flat angles P-C4'-P energy: -4.414 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -97.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460481 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.016 local terms energy: -32.201218 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -5.680 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -97.345215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.345215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.353661 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -28.900 Base-Backbone interact. energy: 0.544 local terms energy: -31.068435 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -5.844 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -7.558 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: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -104.275819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.275819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.275819 (E_RNA) where: Base-Base interactions energy: -67.688 where: short stacking energy: -27.324 Base-Backbone interact. energy: -1.689 local terms energy: -34.898462 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -96.947996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.947996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.947996 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -28.551 Base-Backbone interact. energy: -0.152 local terms energy: -31.986930 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -4.797 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -7.547 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: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -93.135928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.170120 (E_RNA) where: Base-Base interactions energy: -59.722 where: short stacking energy: -23.350 Base-Backbone interact. energy: -0.000 local terms energy: -33.447743 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -5.931 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.852570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.852570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.897066 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -21.037 Base-Backbone interact. energy: -0.038 local terms energy: -31.680419 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -8.549 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -109.553079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.553079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.577955 (E_RNA) where: Base-Base interactions energy: -72.725 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.586 local terms energy: -36.266987 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -110.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.156681 (E_RNA) where: Base-Base interactions energy: -73.916 where: short stacking energy: -32.559 Base-Backbone interact. energy: -0.094 local terms energy: -36.147263 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.103 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -9.768 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -105.504831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.541953 (E_RNA) where: Base-Base interactions energy: -70.917 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.005 local terms energy: -34.619357 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -106.051576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051576 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -30.434 Base-Backbone interact. energy: -0.000 local terms energy: -34.307681 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -6.795 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -103.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.558888 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -27.938 Base-Backbone interact. energy: -1.937 local terms energy: -32.532336 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -5.301 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -101.420957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.420957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.429401 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.828 local terms energy: -35.808647 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -8.177 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -91.555591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.555591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.586996 (E_RNA) where: Base-Base interactions energy: -62.722 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.160 local terms energy: -28.705137 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -6.094 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -3.758 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -94.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.606619 (E_RNA) where: Base-Base interactions energy: -62.157 where: short stacking energy: -23.605 Base-Backbone interact. energy: -0.002 local terms energy: -32.447305 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -7.132 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -95.171359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243893 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -26.177 Base-Backbone interact. energy: -1.003 local terms energy: -31.444051 where: bonds (distance) C4'-P energy: -3.904 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -95.607497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.607497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.728410 (E_RNA) where: Base-Base interactions energy: -66.946 where: short stacking energy: -28.198 Base-Backbone interact. energy: -1.216 local terms energy: -27.566434 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -6.543 flat angles C4'-P-C4' energy: -5.725 flat angles P-C4'-P energy: -1.491 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -109.840354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.856086 (E_RNA) where: Base-Base interactions energy: -73.869 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.630 local terms energy: -35.357275 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -9.870 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: 32 Temperature: 0.950000 Total energy: -108.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.454171 (E_RNA) where: Base-Base interactions energy: -71.597 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.024 local terms energy: -36.833414 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -9.439 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -99.163412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.425964 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -27.995 Base-Backbone interact. energy: -2.030 local terms energy: -32.156236 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.592 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -5.966 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -105.688650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.688650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.705485 (E_RNA) where: Base-Base interactions energy: -70.385 where: short stacking energy: -29.282 Base-Backbone interact. energy: -1.607 local terms energy: -33.713576 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -5.086 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -7.515 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -100.832207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.832207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.847842 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.382 local terms energy: -36.503345 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.857 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -7.943 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.309195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.309195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.334369 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -22.209 Base-Backbone interact. energy: -0.057 local terms energy: -33.430611 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -2.031 tors. eta vs tors. theta energy: -6.143 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: 32 Temperature: 1.200000 Total energy: -94.321092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.321092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.402109 (E_RNA) where: Base-Base interactions energy: -62.570 where: short stacking energy: -23.958 Base-Backbone interact. energy: 0.124 local terms energy: -31.955835 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -3.759 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -95.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525597 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.037 local terms energy: -30.486486 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.600581 (E_RNA) where: Base-Base interactions energy: -61.897 where: short stacking energy: -22.279 Base-Backbone interact. energy: -0.114 local terms energy: -27.589403 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -3.153 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -5.631 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -92.495327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.495327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.605008 (E_RNA) where: Base-Base interactions energy: -58.830 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.001 local terms energy: -33.774122 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -2.664 tors. eta vs tors. theta energy: -6.951 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -110.292981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292981 (E_RNA) where: Base-Base interactions energy: -73.308 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.824 local terms energy: -36.161035 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -8.782 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: 33 Temperature: 0.950000 Total energy: -105.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.451139 (E_RNA) where: Base-Base interactions energy: -68.704 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.054 local terms energy: -36.693379 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -9.708 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -104.045044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.045044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.045044 (E_RNA) where: Base-Base interactions energy: -68.267 where: short stacking energy: -27.663 Base-Backbone interact. energy: -1.252 local terms energy: -34.526008 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -7.810 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -104.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.471940 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.813 local terms energy: -35.040129 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -102.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.434831 (E_RNA) where: Base-Base interactions energy: -65.234 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.786 local terms energy: -36.414561 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -6.990 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: 33 Temperature: 1.150000 Total energy: -98.339652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.339652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.356805 (E_RNA) where: Base-Base interactions energy: -66.726 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.644 local terms energy: -30.986351 where: bonds (distance) C4'-P energy: -6.471 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -8.306 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.417229 (E_RNA) where: Base-Base interactions energy: -69.768 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.109 local terms energy: -27.540812 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -5.033 flat angles C4'-P-C4' energy: -5.619 flat angles P-C4'-P energy: -2.531 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -97.153595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.186670 (E_RNA) where: Base-Base interactions energy: -63.606 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.003 local terms energy: -33.577338 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -85.411102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.411102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.459133 (E_RNA) where: Base-Base interactions energy: -59.589 where: short stacking energy: -20.318 Base-Backbone interact. energy: -0.199 local terms energy: -25.670968 where: bonds (distance) C4'-P energy: -4.780 bonds (distance) P-C4' energy: -5.241 flat angles C4'-P-C4' energy: -6.463 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -88.831185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.831185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.841343 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -18.928 Base-Backbone interact. energy: 0.158 local terms energy: -33.641984 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -6.070 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: 34 Temperature: 0.900000 Total energy: -108.999739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999739 (E_RNA) where: Base-Base interactions energy: -71.395 where: short stacking energy: -31.027 Base-Backbone interact. energy: -2.164 local terms energy: -35.441151 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -110.981298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.981298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.008258 (E_RNA) where: Base-Base interactions energy: -72.101 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.957 local terms energy: -37.949581 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.553 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -8.395 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: 34 Temperature: 1.000000 Total energy: -102.865433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.865433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887297 (E_RNA) where: Base-Base interactions energy: -70.110 where: short stacking energy: -27.034 Base-Backbone interact. energy: -1.846 local terms energy: -30.930683 where: bonds (distance) C4'-P energy: -5.754 bonds (distance) P-C4' energy: -6.491 flat angles C4'-P-C4' energy: -5.948 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -6.166 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -105.182679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.182679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210299 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.614 local terms energy: -33.873534 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: -8.131 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -99.593463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.593463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.593463 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.055 local terms energy: -34.101567 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -6.389 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -99.678330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.678330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.744962 (E_RNA) where: Base-Base interactions energy: -66.668 where: short stacking energy: -25.387 Base-Backbone interact. energy: -0.001 local terms energy: -33.076396 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -5.620 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -94.398884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780778 (E_RNA) where: Base-Base interactions energy: -62.584 where: short stacking energy: -25.708 Base-Backbone interact. energy: -1.057 local terms energy: -31.139346 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -4.357 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -98.241390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.241390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286533 (E_RNA) where: Base-Base interactions energy: -65.876 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.742 local terms energy: -31.668566 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -8.495 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -97.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.280704 (E_RNA) where: Base-Base interactions energy: -66.538 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.794 local terms energy: -29.948869 where: bonds (distance) C4'-P energy: -4.132 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -4.695 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -8.348 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -95.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345796 (E_RNA) where: Base-Base interactions energy: -59.060 where: short stacking energy: -23.705 Base-Backbone interact. energy: -1.434 local terms energy: -34.851951 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -4.859 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -7.708 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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -111.887747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.887747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.887747 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.885 local terms energy: -41.237257 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -9.942 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -107.941010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.941010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239478 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -29.352 Base-Backbone interact. energy: -1.254 local terms energy: -37.198787 where: bonds (distance) C4'-P energy: -5.731 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -6.296 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -107.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.132435 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -28.113 Base-Backbone interact. energy: -1.942 local terms energy: -35.614834 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: -0.000 (S_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: 35 Temperature: 1.050000 Total energy: -101.535951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.535951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642643 (E_RNA) where: Base-Base interactions energy: -65.656 where: short stacking energy: -25.884 Base-Backbone interact. energy: -0.753 local terms energy: -35.233887 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -6.351 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -102.132708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.132708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136616 (E_RNA) where: Base-Base interactions energy: -68.519 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.217 local terms energy: -33.400748 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -6.543 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -9.359 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: 35 Temperature: 1.150000 Total energy: -96.423980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.423980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.423980 (E_RNA) where: Base-Base interactions energy: -63.960 where: short stacking energy: -22.829 Base-Backbone interact. energy: -0.001 local terms energy: -32.462974 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -6.508 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: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -103.074531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.074531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119266 (E_RNA) where: Base-Base interactions energy: -70.994 where: short stacking energy: -29.959 Base-Backbone interact. energy: -1.380 local terms energy: -30.745595 where: bonds (distance) C4'-P energy: -4.898 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -8.182 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: 35 Temperature: 1.250000 Total energy: -100.728324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.740518 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -28.750 Base-Backbone interact. energy: -0.638 local terms energy: -32.774704 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -8.973 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: 35 Temperature: 1.300000 Total energy: -97.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.953378 (E_RNA) where: Base-Base interactions energy: -66.336 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.101 local terms energy: -31.516292 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -6.439 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -8.999 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -94.165573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.165573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.255039 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -24.323 Base-Backbone interact. energy: -0.611 local terms energy: -28.573921 where: bonds (distance) C4'-P energy: -4.185 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -105.726844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.726844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728281 (E_RNA) where: Base-Base interactions energy: -69.774 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.708 local terms energy: -35.245355 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -6.645 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -7.768 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: 36 Temperature: 0.950000 Total energy: -105.122866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131153 (E_RNA) where: Base-Base interactions energy: -73.784 where: short stacking energy: -30.239 Base-Backbone interact. energy: -0.276 local terms energy: -31.070949 where: bonds (distance) C4'-P energy: -6.896 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: 0.402 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -104.632292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.632292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.634831 (E_RNA) where: Base-Base interactions energy: -69.871 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.414 local terms energy: -34.349196 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.204 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -6.588 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -101.790627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790627 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.210 local terms energy: -31.882758 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -5.547 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: -0.000 (S_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: 36 Temperature: 1.100000 Total energy: -103.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.010155 (E_RNA) where: Base-Base interactions energy: -66.458 where: short stacking energy: -27.765 Base-Backbone interact. energy: -1.588 local terms energy: -35.963707 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -6.994 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: 36 Temperature: 1.150000 Total energy: -106.024709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175797 (E_RNA) where: Base-Base interactions energy: -70.491 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.001 local terms energy: -35.684169 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -90.293267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.293267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.293267 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -26.797 Base-Backbone interact. energy: 2.403 local terms energy: -26.917769 where: bonds (distance) C4'-P energy: -5.424 bonds (distance) P-C4' energy: -5.582 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -95.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396273 (E_RNA) where: Base-Base interactions energy: -56.697 where: short stacking energy: -21.820 Base-Backbone interact. energy: -0.005 local terms energy: -38.693709 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -5.982 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -92.359876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.359876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.695281 (E_RNA) where: Base-Base interactions energy: -64.036 where: short stacking energy: -21.405 Base-Backbone interact. energy: -0.010 local terms energy: -28.649437 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -91.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.450121 (E_RNA) where: Base-Base interactions energy: -62.358 where: short stacking energy: -23.753 Base-Backbone interact. energy: -0.000 local terms energy: -29.092043 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -5.571 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -104.838901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967956 (E_RNA) where: Base-Base interactions energy: -69.372 where: short stacking energy: -27.618 Base-Backbone interact. energy: -0.523 local terms energy: -35.073190 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -6.171 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -109.659341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.659341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.710868 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -29.473 Base-Backbone interact. energy: -1.344 local terms energy: -36.765203 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.883 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -105.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169546 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.001 local terms energy: -32.727326 where: bonds (distance) C4'-P energy: -4.641 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -6.360 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -9.646 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -99.471436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.471436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529118 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.002 local terms energy: -31.727090 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -3.568 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -96.756421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.756421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.825106 (E_RNA) where: Base-Base interactions energy: -63.213 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.153 local terms energy: -33.459040 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -101.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.406989 (E_RNA) where: Base-Base interactions energy: -71.042 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.000 local terms energy: -30.364478 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -5.382 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -90.570913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.570913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386607 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -24.072 Base-Backbone interact. energy: -0.002 local terms energy: -33.737707 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -94.253474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.253474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.253474 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -22.438 Base-Backbone interact. energy: -1.610 local terms energy: -31.244831 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -5.055 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -4.770 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -95.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.743621 (E_RNA) where: Base-Base interactions energy: -65.837 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.137 local terms energy: -29.769679 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -86.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.317299 (E_RNA) where: Base-Base interactions energy: -57.228 where: short stacking energy: -23.075 Base-Backbone interact. energy: -0.028 local terms energy: -29.061088 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -4.132 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -2.824 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: 38 Temperature: 0.900000 Total energy: -109.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.858674 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -29.085 Base-Backbone interact. energy: -1.163 local terms energy: -36.420454 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -6.679 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -103.439631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.439631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.439631 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.004 local terms energy: -33.867239 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.659 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -5.309 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: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -105.564746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.564746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.568261 (E_RNA) where: Base-Base interactions energy: -67.050 where: short stacking energy: -25.251 Base-Backbone interact. energy: -1.918 local terms energy: -36.600394 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -6.251 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -101.567324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773582 (E_RNA) where: Base-Base interactions energy: -64.925 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.000 local terms energy: -36.848714 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.994738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.994738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.994738 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -29.885 Base-Backbone interact. energy: -1.208 local terms energy: -29.805269 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -3.576 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -90.854787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.854787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.854787 (E_RNA) where: Base-Base interactions energy: -63.279 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.056 local terms energy: -27.519554 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -4.378 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -3.553 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -92.898113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.042846 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.017 local terms energy: -30.977854 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -5.462 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: 38 Temperature: 1.250000 Total energy: -93.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.417617 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -23.330 Base-Backbone interact. energy: -0.001 local terms energy: -28.507042 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -6.698 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -89.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768472 (E_RNA) where: Base-Base interactions energy: -64.856 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.050 local terms energy: -24.863140 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -5.529 flat angles C4'-P-C4' energy: -1.172 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -6.098 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: 38 Temperature: 1.350000 Total energy: -85.789537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.047901 (E_RNA) where: Base-Base interactions energy: -53.644 where: short stacking energy: -18.602 Base-Backbone interact. energy: -0.502 local terms energy: -35.901069 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -109.906828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.906828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.907848 (E_RNA) where: Base-Base interactions energy: -72.967 where: short stacking energy: -29.924 Base-Backbone interact. energy: -1.546 local terms energy: -35.394095 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -5.856 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -106.714139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.714139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.714139 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.454 local terms energy: -36.411824 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -6.201 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -107.918117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.956189 (E_RNA) where: Base-Base interactions energy: -71.223 where: short stacking energy: -29.864 Base-Backbone interact. energy: -1.133 local terms energy: -35.600046 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -8.763 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -102.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017570 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.780 local terms energy: -35.174373 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -5.508 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: 39 Temperature: 1.100000 Total energy: -101.667389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861039 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.565 local terms energy: -31.389827 where: bonds (distance) C4'-P energy: -7.476 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -5.057 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -103.265905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265905 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.943 local terms energy: -34.390799 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -95.332962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.332962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370739 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -24.143 Base-Backbone interact. energy: -0.006 local terms energy: -31.024305 where: bonds (distance) C4'-P energy: -5.602 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -6.902 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -101.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.413165 (E_RNA) where: Base-Base interactions energy: -65.726 where: short stacking energy: -24.659 Base-Backbone interact. energy: -0.015 local terms energy: -35.671391 where: bonds (distance) C4'-P energy: -6.782 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -8.489 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: 39 Temperature: 1.300000 Total energy: -91.267711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.267711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.267711 (E_RNA) where: Base-Base interactions energy: -61.591 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.022 local terms energy: -29.655121 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -1.551 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -95.448845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.448845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.744612 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -25.172 Base-Backbone interact. energy: -0.001 local terms energy: -33.945818 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -3.212 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -9.434 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -107.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.638227 (E_RNA) where: Base-Base interactions energy: -66.291 where: short stacking energy: -26.986 Base-Backbone interact. energy: -1.895 local terms energy: -39.452627 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -108.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.292244 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.030 local terms energy: -35.261124 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -8.130 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: 40 Temperature: 1.000000 Total energy: -107.174719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.208332 (E_RNA) where: Base-Base interactions energy: -71.608 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.946 local terms energy: -34.654247 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -7.948 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -99.558859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.558859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.578338 (E_RNA) where: Base-Base interactions energy: -67.636 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.749 local terms energy: -31.193649 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -4.800 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: 40 Temperature: 1.100000 Total energy: -103.703491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703491 (E_RNA) where: Base-Base interactions energy: -69.566 where: short stacking energy: -29.843 Base-Backbone interact. energy: -1.631 local terms energy: -32.506470 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -4.949 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -97.854442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.854442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.903624 (E_RNA) where: Base-Base interactions energy: -69.339 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.764 local terms energy: -27.799839 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.449 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -7.364 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -93.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409174 (E_RNA) where: Base-Base interactions energy: -58.828 where: short stacking energy: -22.102 Base-Backbone interact. energy: -0.050 local terms energy: -34.531637 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -4.441 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -98.996329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.996329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.996329 (E_RNA) where: Base-Base interactions energy: -65.102 where: short stacking energy: -22.711 Base-Backbone interact. energy: -0.005 local terms energy: -33.889776 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -4.182 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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -94.180671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196186 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.482 local terms energy: -37.175613 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.017 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.395 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -88.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534948 (E_RNA) where: Base-Base interactions energy: -57.177 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.182 local terms energy: -31.176107 where: bonds (distance) C4'-P energy: -5.268 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -6.928 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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -109.250538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.250538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.250538 (E_RNA) where: Base-Base interactions energy: -73.764 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.006 local terms energy: -35.481010 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -105.948447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.960269 (E_RNA) where: Base-Base interactions energy: -70.688 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.002 local terms energy: -35.269485 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -105.050480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.050480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.081356 (E_RNA) where: Base-Base interactions energy: -68.415 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.376 local terms energy: -36.290143 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -5.906 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -7.511 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -105.464043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.477941 (E_RNA) where: Base-Base interactions energy: -73.203 where: short stacking energy: -31.166 Base-Backbone interact. energy: -1.380 local terms energy: -30.894718 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -3.103 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -7.443 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -102.727322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.727322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.727322 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.555 local terms energy: -33.943883 where: bonds (distance) C4'-P energy: -6.871 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -5.650 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -103.020145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.020145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.020145 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -29.017 Base-Backbone interact. energy: -0.023 local terms energy: -32.116521 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -3.693 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -7.217 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -95.892528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.892528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.892528 (E_RNA) where: Base-Base interactions energy: -64.120 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.368 local terms energy: -31.404391 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -94.877353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.983220 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -22.125 Base-Backbone interact. energy: -0.151 local terms energy: -34.243470 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -6.119 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -88.631579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.631579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662378 (E_RNA) where: Base-Base interactions energy: -56.503 where: short stacking energy: -23.143 Base-Backbone interact. energy: -0.000 local terms energy: -32.159233 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -4.197 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: 41 Temperature: 1.350000 Total energy: -85.923547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.923547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.923547 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -21.779 Base-Backbone interact. energy: -0.128 local terms energy: -26.456285 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -5.846 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -3.526 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -107.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460224 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -29.956 Base-Backbone interact. energy: -0.794 local terms energy: -33.302054 where: bonds (distance) C4'-P energy: -5.240 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -8.529 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -106.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.356408 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.238 local terms energy: -37.282610 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -103.769880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.769880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.769880 (E_RNA) where: Base-Base interactions energy: -71.045 where: short stacking energy: -29.182 Base-Backbone interact. energy: -1.375 local terms energy: -31.349631 where: bonds (distance) C4'-P energy: -3.721 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.148 flat angles P-C4'-P energy: -4.132 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -101.226353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.226353 (E_RNA) where: Base-Base interactions energy: -66.188 where: short stacking energy: -29.192 Base-Backbone interact. energy: -0.522 local terms energy: -34.515885 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -7.604 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -101.782795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.782795 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.911 local terms energy: -31.265026 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -5.030 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -100.227949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.227949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.227949 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.732 local terms energy: -34.972742 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -6.928 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -100.043875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.043875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.090410 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.021 local terms energy: -32.976739 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -98.174326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.318844 (E_RNA) where: Base-Base interactions energy: -63.930 where: short stacking energy: -24.399 Base-Backbone interact. energy: -0.748 local terms energy: -33.640837 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -92.798011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.896200 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -22.137 Base-Backbone interact. energy: -0.716 local terms energy: -36.002462 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -71.931211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.931211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.489876 (E_RNA) where: Base-Base interactions energy: -46.087 where: short stacking energy: -18.205 Base-Backbone interact. energy: -0.054 local terms energy: -27.348375 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -105.561899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.561899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.596135 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -27.645 Base-Backbone interact. energy: 0.323 local terms energy: -37.168833 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -7.400 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -109.390239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.390239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.390239 (E_RNA) where: Base-Base interactions energy: -70.187 where: short stacking energy: -29.916 Base-Backbone interact. energy: -1.333 local terms energy: -37.870330 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -7.560 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -105.590970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.590970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.590970 (E_RNA) where: Base-Base interactions energy: -71.232 where: short stacking energy: -30.359 Base-Backbone interact. energy: -0.639 local terms energy: -33.719607 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -107.247220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.247220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.247220 (E_RNA) where: Base-Base interactions energy: -68.777 where: short stacking energy: -29.606 Base-Backbone interact. energy: -0.724 local terms energy: -37.746227 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -95.194729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.194729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391010 (E_RNA) where: Base-Base interactions energy: -64.039 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.081 local terms energy: -31.270843 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -5.436 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: 43 Temperature: 1.150000 Total energy: -103.638050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.638050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638050 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.066 local terms energy: -34.934804 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -7.000 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: 43 Temperature: 1.200000 Total energy: -101.445946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.445946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548913 (E_RNA) where: Base-Base interactions energy: -65.000 where: short stacking energy: -22.119 Base-Backbone interact. energy: -0.001 local terms energy: -36.548771 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -6.808 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -97.532048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.532048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.532048 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.954 local terms energy: -27.193514 where: bonds (distance) C4'-P energy: -3.493 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.200 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -4.200 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -94.285110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.285110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.285110 (E_RNA) where: Base-Base interactions energy: -59.946 where: short stacking energy: -20.970 Base-Backbone interact. energy: -1.024 local terms energy: -33.315915 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -5.902 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -7.806 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -91.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.181985 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -23.639 Base-Backbone interact. energy: -0.459 local terms energy: -32.852190 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -4.649 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -110.603103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.603103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.656202 (E_RNA) where: Base-Base interactions energy: -73.462 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.206 local terms energy: -36.987744 where: bonds (distance) C4'-P energy: -7.784 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -105.589318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589318 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.342 local terms energy: -32.229173 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -8.943 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -100.671894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.671894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684805 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.002 local terms energy: -35.453378 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -104.851773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.851773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.864340 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -28.373 Base-Backbone interact. energy: -1.249 local terms energy: -35.298071 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.656 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -5.590 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: 44 Temperature: 1.100000 Total energy: -99.947043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.947043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.150119 (E_RNA) where: Base-Base interactions energy: -67.183 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.955 local terms energy: -32.012586 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -102.998515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.998515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.007574 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.471 local terms energy: -32.056148 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -5.511 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -5.609 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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -96.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828706 (E_RNA) where: Base-Base interactions energy: -64.772 where: short stacking energy: -22.898 Base-Backbone interact. energy: -0.772 local terms energy: -31.284141 where: bonds (distance) C4'-P energy: -5.228 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -92.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.848596 (E_RNA) where: Base-Base interactions energy: -61.586 where: short stacking energy: -24.122 Base-Backbone interact. energy: -0.530 local terms energy: -30.732803 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -5.658 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -3.955 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -96.370996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.428342 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.217 local terms energy: -30.017562 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -1.131 tors. eta vs tors. theta energy: -7.450 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -102.235791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.255191 (E_RNA) where: Base-Base interactions energy: -65.792 where: short stacking energy: -28.165 Base-Backbone interact. energy: -1.428 local terms energy: -35.035072 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.970 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -6.327 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: 45 Temperature: 0.900000 Total energy: -107.996348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042675 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.012 local terms energy: -36.258346 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -103.845617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.937952 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -25.832 Base-Backbone interact. energy: -0.656 local terms energy: -33.690795 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -108.357157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.357157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.434032 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -29.841 Base-Backbone interact. energy: -1.089 local terms energy: -35.310720 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -100.984469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.984469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.984469 (E_RNA) where: Base-Base interactions energy: -67.029 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.444 local terms energy: -33.511316 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -100.804542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.804542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.821637 (E_RNA) where: Base-Base interactions energy: -69.284 where: short stacking energy: -28.507 Base-Backbone interact. energy: -0.799 local terms energy: -30.739187 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -6.163 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -101.269263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.269263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.310253 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.644 local terms energy: -33.024949 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -6.493 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: 45 Temperature: 1.200000 Total energy: -98.324881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.324881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.354716 (E_RNA) where: Base-Base interactions energy: -62.375 where: short stacking energy: -24.528 Base-Backbone interact. energy: -0.298 local terms energy: -35.681460 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -8.293 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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -91.951371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.980086 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -22.083 Base-Backbone interact. energy: -0.216 local terms energy: -31.065726 where: bonds (distance) C4'-P energy: -6.136 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.552458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.552458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.608745 (E_RNA) where: Base-Base interactions energy: -62.131 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.387 local terms energy: -32.090849 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.152 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -5.554 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -86.130507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.130507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.245533 (E_RNA) where: Base-Base interactions energy: -56.195 where: short stacking energy: -16.715 Base-Backbone interact. energy: -0.501 local terms energy: -29.549736 where: bonds (distance) C4'-P energy: -4.397 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -5.032 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -109.763233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.799204 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -30.376 Base-Backbone interact. energy: -2.000 local terms energy: -34.745231 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -4.294 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -8.666 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -104.557203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.557203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.560562 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -26.128 Base-Backbone interact. energy: -0.262 local terms energy: -38.181304 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -6.871 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -105.159150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.206344 (E_RNA) where: Base-Base interactions energy: -70.238 where: short stacking energy: -27.883 Base-Backbone interact. energy: -1.238 local terms energy: -33.730718 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -5.211 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -7.696 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -103.306475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.358677 (E_RNA) where: Base-Base interactions energy: -72.970 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.042 local terms energy: -30.346777 where: bonds (distance) C4'-P energy: -4.077 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -7.180 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -102.649396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.649396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.649396 (E_RNA) where: Base-Base interactions energy: -67.409 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.466 local terms energy: -34.775217 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -96.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.986264 (E_RNA) where: Base-Base interactions energy: -64.819 where: short stacking energy: -24.281 Base-Backbone interact. energy: -0.132 local terms energy: -32.035379 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -6.376 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: 46 Temperature: 1.200000 Total energy: -95.622261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770032 (E_RNA) where: Base-Base interactions energy: -64.702 where: short stacking energy: -27.381 Base-Backbone interact. energy: -0.226 local terms energy: -30.842254 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -4.569 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -94.656740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.656740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.657005 (E_RNA) where: Base-Base interactions energy: -64.602 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.611 local terms energy: -29.443292 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -2.357 tors. eta vs tors. theta energy: -7.511 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -98.627790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.849449 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.003 local terms energy: -34.569845 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -6.875 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -46.367832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.367832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.839396 (E_RNA) where: Base-Base interactions energy: -29.465 where: short stacking energy: -14.887 Base-Backbone interact. energy: -0.323 local terms energy: -19.051810 where: bonds (distance) C4'-P energy: -3.188 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -5.079 flat angles P-C4'-P energy: -0.198 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.228693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.228693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260808 (E_RNA) where: Base-Base interactions energy: -70.308 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.319 local terms energy: -37.633485 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -9.382 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -104.177562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201729 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.344 local terms energy: -35.519188 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -6.840 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -107.705187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.705187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.705187 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -27.354 Base-Backbone interact. energy: -1.889 local terms energy: -34.205850 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -103.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119127 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -26.327 Base-Backbone interact. energy: -1.754 local terms energy: -32.769008 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -5.457 flat angles P-C4'-P energy: -4.056 tors. eta vs tors. theta energy: -8.715 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: 47 Temperature: 1.100000 Total energy: -97.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.527168 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.359 local terms energy: -29.476322 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -4.979 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -102.757054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.757054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.762502 (E_RNA) where: Base-Base interactions energy: -67.813 where: short stacking energy: -28.778 Base-Backbone interact. energy: -0.772 local terms energy: -34.177480 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -6.441 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -95.689836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.788615 (E_RNA) where: Base-Base interactions energy: -60.019 where: short stacking energy: -21.173 Base-Backbone interact. energy: -1.118 local terms energy: -34.652167 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -3.849 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -6.817 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -96.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.737612 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -25.062 Base-Backbone interact. energy: -0.832 local terms energy: -32.898163 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -96.927580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.927580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.078095 (E_RNA) where: Base-Base interactions energy: -65.427 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.115 local terms energy: -31.536007 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -5.491 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -67.825624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.825624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.395438 (E_RNA) where: Base-Base interactions energy: -45.048 where: short stacking energy: -21.060 Base-Backbone interact. energy: -0.186 local terms energy: -23.162176 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -3.195 flat angles P-C4'-P energy: -0.939 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -105.467370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.467370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467370 (E_RNA) where: Base-Base interactions energy: -70.306 where: short stacking energy: -29.852 Base-Backbone interact. energy: -1.708 local terms energy: -33.453330 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -4.322 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -8.206 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -106.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802637 (E_RNA) where: Base-Base interactions energy: -69.219 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.000 local terms energy: -37.583255 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -8.285 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -106.545220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.560516 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.000 local terms energy: -35.238161 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -102.545817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.615695 (E_RNA) where: Base-Base interactions energy: -67.033 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.507 local terms energy: -35.075311 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -6.520 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -96.473170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.473170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534233 (E_RNA) where: Base-Base interactions energy: -65.035 where: short stacking energy: -31.368 Base-Backbone interact. energy: -0.366 local terms energy: -31.133183 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -6.059 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: 48 Temperature: 1.150000 Total energy: -94.086969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.086969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.089767 (E_RNA) where: Base-Base interactions energy: -65.112 where: short stacking energy: -23.096 Base-Backbone interact. energy: -0.377 local terms energy: -28.601332 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -4.386 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -99.002359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.002359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.002359 (E_RNA) where: Base-Base interactions energy: -63.132 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.725 local terms energy: -35.145178 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -6.346 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -97.542040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559728 (E_RNA) where: Base-Base interactions energy: -64.541 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.935 local terms energy: -32.083937 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -60.627077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.627077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.795308 (E_RNA) where: Base-Base interactions energy: -35.303 where: short stacking energy: -15.242 Base-Backbone interact. energy: -0.163 local terms energy: -26.329178 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 1.168 (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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -87.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.095401 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -26.161 Base-Backbone interact. energy: -1.082 local terms energy: -23.687110 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -5.519 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -1.995 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -109.248040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.248040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.248040 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.016 local terms energy: -38.590210 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -8.755 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -103.781255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.781255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.781255 (E_RNA) where: Base-Base interactions energy: -70.809 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.180 local terms energy: -32.792769 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -4.659 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -6.603 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -105.499845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.499845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529594 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.072 local terms energy: -37.235314 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -8.340 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -100.921508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.921508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.998849 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.041 local terms energy: -34.011096 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.933 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -102.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.844010 (E_RNA) where: Base-Base interactions energy: -65.511 where: short stacking energy: -26.727 Base-Backbone interact. energy: -0.366 local terms energy: -36.967128 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -103.393075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.393075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.393075 (E_RNA) where: Base-Base interactions energy: -67.862 where: short stacking energy: -30.346 Base-Backbone interact. energy: -1.415 local terms energy: -34.116321 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.610 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -92.600128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610425 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -26.820 Base-Backbone interact. energy: -0.000 local terms energy: -26.711056 where: bonds (distance) C4'-P energy: -2.127 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -97.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.179101 (E_RNA) where: Base-Base interactions energy: -64.234 where: short stacking energy: -23.919 Base-Backbone interact. energy: -0.910 local terms energy: -32.034374 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -3.967 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -94.202437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.202437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.427664 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -26.901 Base-Backbone interact. energy: -1.169 local terms energy: -26.719245 where: bonds (distance) C4'-P energy: 1.620 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.320 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -6.479 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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -96.930649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.930649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.938913 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.596 local terms energy: -35.484979 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -8.413 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -104.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983938 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -28.555 Base-Backbone interact. energy: -0.013 local terms energy: -35.141593 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -7.382 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: 50 Temperature: 0.950000 Total energy: -109.875809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.875809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.875809 (E_RNA) where: Base-Base interactions energy: -72.647 where: short stacking energy: -28.557 Base-Backbone interact. energy: -2.038 local terms energy: -35.191175 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -2.269 tors. eta vs tors. theta energy: -7.068 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -101.461724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.461724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496299 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.006 local terms energy: -27.043302 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -2.610 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -3.706 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -101.942374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.942374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.969654 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.100 local terms energy: -32.093458 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -4.340 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -7.696 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: 50 Temperature: 1.100000 Total energy: -98.859524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.868217 (E_RNA) where: Base-Base interactions energy: -68.357 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.002 local terms energy: -30.509540 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -4.417 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -6.400 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: 50 Temperature: 1.150000 Total energy: -96.720072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.722322 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -24.185 Base-Backbone interact. energy: -1.699 local terms energy: -28.787376 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -5.312 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -6.083 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: 50 Temperature: 1.200000 Total energy: -99.781280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.800444 (E_RNA) where: Base-Base interactions energy: -64.996 where: short stacking energy: -27.335 Base-Backbone interact. energy: -0.644 local terms energy: -34.160150 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -3.713 tors. eta vs tors. theta energy: -7.013 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -98.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.475862 (E_RNA) where: Base-Base interactions energy: -66.954 where: short stacking energy: -22.227 Base-Backbone interact. energy: 0.667 local terms energy: -32.188805 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -3.598 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -93.397462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.397462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.429187 (E_RNA) where: Base-Base interactions energy: -63.442 where: short stacking energy: -24.528 Base-Backbone interact. energy: 0.602 local terms energy: -30.589689 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -7.107 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -5.617 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: 50 Temperature: 1.350000 Total energy: -84.790807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.790807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.816680 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.602 local terms energy: -22.937051 where: bonds (distance) C4'-P energy: -4.942 bonds (distance) P-C4' energy: -5.578 flat angles C4'-P-C4' energy: -3.520 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -106.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105063 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -29.912 Base-Backbone interact. energy: -0.908 local terms energy: -38.585428 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -7.330 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -105.188344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.188344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.201331 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.016 local terms energy: -37.370069 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -5.536 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -101.943790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.943790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.952986 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -27.187 Base-Backbone interact. energy: -0.002 local terms energy: -35.411023 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -7.788 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -105.491976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.491976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733117 (E_RNA) where: Base-Base interactions energy: -68.159 where: short stacking energy: -28.738 Base-Backbone interact. energy: -1.335 local terms energy: -36.238491 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -8.381 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -99.432678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.496893 (E_RNA) where: Base-Base interactions energy: -64.842 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.164 local terms energy: -34.490346 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.914 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -8.020 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: 51 Temperature: 1.150000 Total energy: -96.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.238863 (E_RNA) where: Base-Base interactions energy: -68.152 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.027 local terms energy: -28.060253 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -3.478 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -82.934728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.934728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.934728 (E_RNA) where: Base-Base interactions energy: -55.116 where: short stacking energy: -21.257 Base-Backbone interact. energy: -0.382 local terms energy: -27.436720 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -4.029 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -3.328 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: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -93.680950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.680950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.681383 (E_RNA) where: Base-Base interactions energy: -68.890 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.137 local terms energy: -24.654782 where: bonds (distance) C4'-P energy: -3.014 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -1.477 tors. eta vs tors. theta energy: -6.739 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -92.602089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756549 (E_RNA) where: Base-Base interactions energy: -64.351 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.503 local terms energy: -27.902125 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -2.810 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -95.651288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.661543 (E_RNA) where: Base-Base interactions energy: -64.892 where: short stacking energy: -24.926 Base-Backbone interact. energy: -1.447 local terms energy: -29.322891 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -6.380 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -5.732 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: 52 Temperature: 0.900000 Total energy: -107.834114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.834114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.915750 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -28.784 Base-Backbone interact. energy: -1.309 local terms energy: -36.027566 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.091 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -6.719 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -108.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.782033 (E_RNA) where: Base-Base interactions energy: -67.916 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.969 local terms energy: -39.897088 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -9.637 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: 52 Temperature: 1.000000 Total energy: -108.669052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.669052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.702747 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -27.364 Base-Backbone interact. energy: -0.463 local terms energy: -36.984853 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.160 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -103.892975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.933278 (E_RNA) where: Base-Base interactions energy: -66.105 where: short stacking energy: -25.531 Base-Backbone interact. energy: -1.981 local terms energy: -35.846845 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -5.688 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: 52 Temperature: 1.100000 Total energy: -97.220902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255838 (E_RNA) where: Base-Base interactions energy: -66.918 where: short stacking energy: -28.759 Base-Backbone interact. energy: 0.726 local terms energy: -31.063718 where: bonds (distance) C4'-P energy: -4.314 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.094 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -7.670 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.549872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.549872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625738 (E_RNA) where: Base-Base interactions energy: -63.688 where: short stacking energy: -21.643 Base-Backbone interact. energy: -1.405 local terms energy: -34.531975 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -6.996 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -103.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.292312 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -27.556 Base-Backbone interact. energy: -0.070 local terms energy: -33.022553 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -7.291 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -96.543505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.622479 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.035 local terms energy: -36.781638 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -4.276 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -9.658 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -98.798654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.802427 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -22.995 Base-Backbone interact. energy: -1.103 local terms energy: -32.428500 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -1.883 tors. eta vs tors. theta energy: -6.238 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -90.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370973 (E_RNA) where: Base-Base interactions energy: -58.508 where: short stacking energy: -23.711 Base-Backbone interact. energy: -0.049 local terms energy: -31.813291 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -4.206 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -8.626 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: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -103.141351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.141351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179353 (E_RNA) where: Base-Base interactions energy: -65.506 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.379 local terms energy: -37.294297 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -104.553825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.662725 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -27.418 Base-Backbone interact. energy: -1.357 local terms energy: -34.275317 where: bonds (distance) C4'-P energy: -5.386 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -6.208 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -104.545424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545424 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.650 local terms energy: -35.135954 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -2.404 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -104.509405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.509405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.509405 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.000 local terms energy: -33.786476 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -102.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.761513 (E_RNA) where: Base-Base interactions energy: -67.903 where: short stacking energy: -31.216 Base-Backbone interact. energy: -2.058 local terms energy: -32.800245 where: bonds (distance) C4'-P energy: -4.596 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -100.362414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.362414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.362414 (E_RNA) where: Base-Base interactions energy: -68.516 where: short stacking energy: -30.293 Base-Backbone interact. energy: -1.826 local terms energy: -30.020070 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: 0.056 tors. eta vs tors. theta energy: -6.320 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -97.739844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.739844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.922041 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.290 local terms energy: -33.936596 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.019 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -93.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452337 (E_RNA) where: Base-Base interactions energy: -62.057 where: short stacking energy: -28.900 Base-Backbone interact. energy: -1.240 local terms energy: -30.155764 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -4.225 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: -7.157 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -92.700304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.700304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.700304 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -23.260 Base-Backbone interact. energy: -0.528 local terms energy: -30.005238 where: bonds (distance) C4'-P energy: -5.712 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -4.397 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -94.849305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873736 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -25.118 Base-Backbone interact. energy: -0.007 local terms energy: -28.679610 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -6.334 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -2.339 tors. eta vs tors. theta energy: -5.776 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -107.646014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.646014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.656845 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -28.322 Base-Backbone interact. energy: -0.002 local terms energy: -36.728771 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.155 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -9.281 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: 54 Temperature: 0.950000 Total energy: -102.566423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.566423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.688831 (E_RNA) where: Base-Base interactions energy: -68.444 where: short stacking energy: -27.813 Base-Backbone interact. energy: -0.040 local terms energy: -34.205450 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -107.829275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.829275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.973878 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -31.232 Base-Backbone interact. energy: -1.159 local terms energy: -36.831874 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -101.845844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950251 (E_RNA) where: Base-Base interactions energy: -69.289 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.075 local terms energy: -32.586289 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -96.897706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.897706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036546 (E_RNA) where: Base-Base interactions energy: -66.902 where: short stacking energy: -26.436 Base-Backbone interact. energy: -1.553 local terms energy: -28.581251 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -2.152 tors. eta vs tors. theta energy: -5.897 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -104.479491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.479491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.559324 (E_RNA) where: Base-Base interactions energy: -66.372 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.034 local terms energy: -38.152710 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -8.994 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -98.486594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.486594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534805 (E_RNA) where: Base-Base interactions energy: -66.662 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.291 local terms energy: -31.581330 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: 0.331 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -91.909069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.945126 (E_RNA) where: Base-Base interactions energy: -60.539 where: short stacking energy: -20.740 Base-Backbone interact. energy: -0.027 local terms energy: -31.379474 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.265 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -4.361 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -85.078452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.078452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.720547 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -20.907 Base-Backbone interact. energy: -0.653 local terms energy: -30.288539 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -88.603018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.609825 (E_RNA) where: Base-Base interactions energy: -61.765 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.280 local terms energy: -26.564392 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -6.233 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.667 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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -108.039044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.039044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.039044 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.401 local terms energy: -37.323174 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.070 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -108.273847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.273847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.427194 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -29.376 Base-Backbone interact. energy: -1.157 local terms energy: -38.263334 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -103.685979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.685979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.769759 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.062 local terms energy: -38.817525 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -6.932 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -103.348341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378964 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -28.014 Base-Backbone interact. energy: 1.172 local terms energy: -35.376552 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -5.153 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -9.503 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: 55 Temperature: 1.100000 Total energy: -101.785580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.785580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.785580 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -27.032 Base-Backbone interact. energy: -0.429 local terms energy: -34.001320 where: bonds (distance) C4'-P energy: -4.859 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -8.695 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -97.491067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491067 (E_RNA) where: Base-Base interactions energy: -63.309 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.157 local terms energy: -34.025233 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -6.128 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -96.701312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.701312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.748127 (E_RNA) where: Base-Base interactions energy: -63.695 where: short stacking energy: -28.641 Base-Backbone interact. energy: -1.222 local terms energy: -31.831751 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -4.776 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -6.534 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: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -97.767237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.767237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.828593 (E_RNA) where: Base-Base interactions energy: -65.068 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.000 local terms energy: -32.760156 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -4.803 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -5.714 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -90.014543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.014543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.124305 (E_RNA) where: Base-Base interactions energy: -63.231 where: short stacking energy: -20.554 Base-Backbone interact. energy: -0.064 local terms energy: -26.828663 where: bonds (distance) C4'-P energy: -1.825 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -4.284 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -90.688230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.688230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688230 (E_RNA) where: Base-Base interactions energy: -66.531 where: short stacking energy: -25.327 Base-Backbone interact. energy: 0.259 local terms energy: -24.415457 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -6.357 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: -4.352 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -102.508558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.508558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508558 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.493 local terms energy: -34.778148 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -106.296343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.358868 (E_RNA) where: Base-Base interactions energy: -68.277 where: short stacking energy: -27.364 Base-Backbone interact. energy: -0.038 local terms energy: -38.044010 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -101.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.604936 (E_RNA) where: Base-Base interactions energy: -66.916 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.054 local terms energy: -34.634700 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -105.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189659 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -30.445 Base-Backbone interact. energy: -0.875 local terms energy: -34.322410 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -5.785 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -7.285 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -100.181292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.181292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.181292 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -25.240 Base-Backbone interact. energy: -1.199 local terms energy: -35.390996 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -4.982 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -89.205395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.205395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.244490 (E_RNA) where: Base-Base interactions energy: -55.503 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.073 local terms energy: -33.668688 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -6.676 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -5.930 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: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -95.140100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.140100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.441313 (E_RNA) where: Base-Base interactions energy: -61.728 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.000 local terms energy: -33.713506 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -96.490289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.490289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.552699 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -27.368 Base-Backbone interact. energy: -0.002 local terms energy: -29.902703 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -5.669 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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -90.342845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.342845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.342845 (E_RNA) where: Base-Base interactions energy: -60.756 where: short stacking energy: -20.592 Base-Backbone interact. energy: -0.334 local terms energy: -29.252359 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -6.036 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -4.794 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -98.991688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.991688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.040690 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.280 local terms energy: -32.861571 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -6.496 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -106.512749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.512749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.512749 (E_RNA) where: Base-Base interactions energy: -71.431 where: short stacking energy: -28.019 Base-Backbone interact. energy: -1.925 local terms energy: -33.156908 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -8.513 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -106.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456425 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -29.837 Base-Backbone interact. energy: -0.713 local terms energy: -32.033535 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.397 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -7.809 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -105.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.383414 (E_RNA) where: Base-Base interactions energy: -68.944 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.705 local terms energy: -35.734532 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -6.472 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -8.105 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -103.963338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.963338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001263 (E_RNA) where: Base-Base interactions energy: -66.805 where: short stacking energy: -27.528 Base-Backbone interact. energy: -0.001 local terms energy: -37.195189 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -8.375 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -104.437126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.437126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445914 (E_RNA) where: Base-Base interactions energy: -69.117 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.000 local terms energy: -35.328144 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -8.828 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -97.461088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495490 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -21.428 Base-Backbone interact. energy: -0.159 local terms energy: -33.525399 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -95.351980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.351980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.384288 (E_RNA) where: Base-Base interactions energy: -62.976 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.012 local terms energy: -32.397144 where: bonds (distance) C4'-P energy: -3.225 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.312 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -97.552034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.552034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.585127 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.114 local terms energy: -30.884860 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -5.737 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.538723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.538723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.553200 (E_RNA) where: Base-Base interactions energy: -62.863 where: short stacking energy: -22.095 Base-Backbone interact. energy: -0.753 local terms energy: -25.937194 where: bonds (distance) C4'-P energy: -4.619 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -3.478 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.856 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -93.407077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.407077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.460088 (E_RNA) where: Base-Base interactions energy: -58.554 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.842 local terms energy: -34.063638 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -6.794 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -111.443933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.443933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.443933 (E_RNA) where: Base-Base interactions energy: -71.090 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.982 local terms energy: -39.371912 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -8.578 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: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -105.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.438590 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.006 local terms energy: -35.842917 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -5.751 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -108.186300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.186300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.186300 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.007 local terms energy: -37.912718 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -8.605 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -102.303803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.396458 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -24.785 Base-Backbone interact. energy: -1.988 local terms energy: -34.553851 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -105.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.418764 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -28.736 Base-Backbone interact. energy: -0.652 local terms energy: -34.455017 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -8.276 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: 58 Temperature: 1.150000 Total energy: -100.444174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.444174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.464864 (E_RNA) where: Base-Base interactions energy: -69.257 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.047 local terms energy: -31.160987 where: bonds (distance) C4'-P energy: -4.136 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -5.447 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -105.354645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.434194 (E_RNA) where: Base-Base interactions energy: -67.252 where: short stacking energy: -27.131 Base-Backbone interact. energy: -1.222 local terms energy: -36.960145 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -6.631 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -102.558026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.558026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.558026 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.002 local terms energy: -33.574337 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -94.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963005 (E_RNA) where: Base-Base interactions energy: -63.453 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.244 local terms energy: -31.266616 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -4.537 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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -89.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.133892 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -29.863 Base-Backbone interact. energy: 0.048 local terms energy: -28.810891 where: bonds (distance) C4'-P energy: -4.206 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -2.743 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -107.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.723164 (E_RNA) where: Base-Base interactions energy: -70.505 where: short stacking energy: -31.146 Base-Backbone interact. energy: -1.090 local terms energy: -36.128862 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -5.341 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: 59 Temperature: 0.950000 Total energy: -107.456996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456996 (E_RNA) where: Base-Base interactions energy: -71.996 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.120 local terms energy: -35.340862 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -7.322 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -103.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.888273 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.228 local terms energy: -34.724306 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -104.138706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.138706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.138706 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -29.741 Base-Backbone interact. energy: -1.336 local terms energy: -35.001181 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -7.225 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -103.401826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.401826 (E_RNA) where: Base-Base interactions energy: -67.130 where: short stacking energy: -26.504 Base-Backbone interact. energy: -1.228 local terms energy: -35.044205 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -7.544 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -101.531330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.565931 (E_RNA) where: Base-Base interactions energy: -71.735 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.490 local terms energy: -29.341066 where: bonds (distance) C4'-P energy: -2.367 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -3.312 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -7.929 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -99.236094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.236094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.236094 (E_RNA) where: Base-Base interactions energy: -63.940 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.379 local terms energy: -34.917338 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -6.807 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -96.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.345391 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.002 local terms energy: -29.556613 where: bonds (distance) C4'-P energy: -4.115 bonds (distance) P-C4' energy: -5.921 flat angles C4'-P-C4' energy: -5.653 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -96.289250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.289250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.289250 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -25.846 Base-Backbone interact. energy: 2.344 local terms energy: -32.935333 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -7.181 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -6.586 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -90.545045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.562839 (E_RNA) where: Base-Base interactions energy: -61.725 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.004 local terms energy: -28.834424 where: bonds (distance) C4'-P energy: -4.173 bonds (distance) P-C4' energy: -6.583 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -7.784 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: 60 Temperature: 0.900000 Total energy: -107.559741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.559741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.617827 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.575 local terms energy: -38.233587 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -9.965 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.334900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.334900 (E_RNA) where: Base-Base interactions energy: -72.294 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.001 local terms energy: -34.040673 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -6.361 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -104.854491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.854491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.854491 (E_RNA) where: Base-Base interactions energy: -70.734 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.005 local terms energy: -34.115438 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -4.834 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -103.327841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.327841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.327841 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.009 local terms energy: -37.169388 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -7.802 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: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -101.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.812546 (E_RNA) where: Base-Base interactions energy: -66.501 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.952 local terms energy: -34.359953 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -6.731 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -99.572179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.572179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.626042 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -27.799 Base-Backbone interact. energy: -0.000 local terms energy: -34.450506 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -8.607 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -101.768828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.859911 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -29.126 Base-Backbone interact. energy: -1.387 local terms energy: -31.547040 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.610 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -97.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.376807 (E_RNA) where: Base-Base interactions energy: -63.300 where: short stacking energy: -22.536 Base-Backbone interact. energy: -0.479 local terms energy: -33.598079 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -5.636 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -96.030701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.030701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.041678 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -20.998 Base-Backbone interact. energy: -1.271 local terms energy: -32.881095 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -7.076 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: 60 Temperature: 1.350000 Total energy: -93.716548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.716548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.716548 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -24.700 Base-Backbone interact. energy: 1.724 local terms energy: -29.714111 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -5.442 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -111.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.373441 (E_RNA) where: Base-Base interactions energy: -70.657 where: short stacking energy: -28.699 Base-Backbone interact. energy: -0.019 local terms energy: -40.697383 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -109.308941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.308941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.308941 (E_RNA) where: Base-Base interactions energy: -75.258 where: short stacking energy: -32.240 Base-Backbone interact. energy: -0.719 local terms energy: -33.331944 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -105.002895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.002895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.026878 (E_RNA) where: Base-Base interactions energy: -70.788 where: short stacking energy: -30.297 Base-Backbone interact. energy: -0.016 local terms energy: -34.222848 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -105.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.066355 (E_RNA) where: Base-Base interactions energy: -66.370 where: short stacking energy: -30.212 Base-Backbone interact. energy: -1.867 local terms energy: -36.830168 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -8.684 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -97.550543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596590 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -27.618 Base-Backbone interact. energy: -0.169 local terms energy: -32.006486 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -4.959 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -98.110519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.129789 (E_RNA) where: Base-Base interactions energy: -61.712 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.019 local terms energy: -36.397826 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -6.472 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -100.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369300 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -29.372 Base-Backbone interact. energy: -1.567 local terms energy: -31.151846 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.877 flat angles C4'-P-C4' energy: -5.925 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -97.441973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.441973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.478044 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.384 local terms energy: -31.326449 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -5.745 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.799911 (E_RNA) where: Base-Base interactions energy: -65.488 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.072 local terms energy: -32.239824 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -3.996 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -6.677 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -91.154213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.154213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.156296 (E_RNA) where: Base-Base interactions energy: -62.122 where: short stacking energy: -22.960 Base-Backbone interact. energy: -0.029 local terms energy: -29.004806 where: bonds (distance) C4'-P energy: -4.193 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -8.879 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -5.478 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -109.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.020406 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.823 local terms energy: -38.921161 where: bonds (distance) C4'-P energy: -5.813 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -9.934 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -109.526098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.526098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.529241 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -28.505 Base-Backbone interact. energy: -1.274 local terms energy: -40.107734 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -8.005 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: 62 Temperature: 1.000000 Total energy: -105.807978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.807978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.807978 (E_RNA) where: Base-Base interactions energy: -69.009 where: short stacking energy: -28.759 Base-Backbone interact. energy: -1.028 local terms energy: -35.771267 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -7.697 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -102.861949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.861949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861949 (E_RNA) where: Base-Base interactions energy: -66.158 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.022 local terms energy: -36.682215 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -7.047 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -99.728534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.728534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.747932 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -28.319 Base-Backbone interact. energy: -0.585 local terms energy: -35.287169 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -8.623 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -98.048797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.048797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.093712 (E_RNA) where: Base-Base interactions energy: -65.724 where: short stacking energy: -27.269 Base-Backbone interact. energy: -0.726 local terms energy: -31.644249 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -3.419 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -7.454 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -103.080804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.080804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087691 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.000 local terms energy: -30.729974 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -5.672 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -8.239 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: 62 Temperature: 1.250000 Total energy: -94.877341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877762 (E_RNA) where: Base-Base interactions energy: -61.723 where: short stacking energy: -22.602 Base-Backbone interact. energy: -0.006 local terms energy: -33.148582 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -5.365 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -97.041905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.041905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.057443 (E_RNA) where: Base-Base interactions energy: -63.889 where: short stacking energy: -19.721 Base-Backbone interact. energy: -0.030 local terms energy: -33.138742 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -4.598 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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -97.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.924381 (E_RNA) where: Base-Base interactions energy: -68.355 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.032 local terms energy: -29.537052 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -3.637 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -107.395861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.395861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.395861 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.606 local terms energy: -34.327521 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -6.545 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -7.426 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -106.878301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.878301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.914838 (E_RNA) where: Base-Base interactions energy: -70.398 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.984 local terms energy: -35.532215 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -6.719 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -103.912677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.912677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914614 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -30.927 Base-Backbone interact. energy: -0.124 local terms energy: -35.826323 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -100.525359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525359 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -21.179 Base-Backbone interact. energy: -0.522 local terms energy: -35.415615 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -99.883018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.883018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.883018 (E_RNA) where: Base-Base interactions energy: -65.786 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.110 local terms energy: -33.987893 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -3.025 tors. eta vs tors. theta energy: -7.793 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -96.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.200500 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.482 local terms energy: -26.477191 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -4.429 flat angles P-C4'-P energy: -1.504 tors. eta vs tors. theta energy: -4.444 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -102.114683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.114683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160759 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.489 local terms energy: -33.687027 where: bonds (distance) C4'-P energy: -5.282 bonds (distance) P-C4' energy: -5.494 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -9.360 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: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -92.975481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.975481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.224863 (E_RNA) where: Base-Base interactions energy: -59.849 where: short stacking energy: -25.327 Base-Backbone interact. energy: -0.100 local terms energy: -33.275640 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -8.663 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -91.078484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105939 (E_RNA) where: Base-Base interactions energy: -57.365 where: short stacking energy: -21.377 Base-Backbone interact. energy: -0.244 local terms energy: -33.497256 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.999 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: 63 Temperature: 1.350000 Total energy: -95.145089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.145089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.145089 (E_RNA) where: Base-Base interactions energy: -61.149 where: short stacking energy: -22.799 Base-Backbone interact. energy: -0.521 local terms energy: -33.474685 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -5.919 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_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: 64 Temperature: 0.900000 Total energy: -106.904417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904417 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -27.056 Base-Backbone interact. energy: -2.056 local terms energy: -37.281326 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -6.044 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -106.523926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523926 (E_RNA) where: Base-Base interactions energy: -71.544 where: short stacking energy: -30.111 Base-Backbone interact. energy: -1.630 local terms energy: -33.350155 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -7.444 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -106.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.687650 (E_RNA) where: Base-Base interactions energy: -71.630 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.590 local terms energy: -34.467954 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -7.214 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -99.536900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.563172 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -25.451 Base-Backbone interact. energy: -0.007 local terms energy: -34.876251 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -8.083 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: 64 Temperature: 1.100000 Total energy: -98.086297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.086297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.124398 (E_RNA) where: Base-Base interactions energy: -64.557 where: short stacking energy: -28.303 Base-Backbone interact. energy: -1.905 local terms energy: -31.661855 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -99.264233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.264233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.279526 (E_RNA) where: Base-Base interactions energy: -61.939 where: short stacking energy: -23.361 Base-Backbone interact. energy: -0.689 local terms energy: -36.651569 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -101.098420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.098420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172661 (E_RNA) where: Base-Base interactions energy: -64.552 where: short stacking energy: -25.630 Base-Backbone interact. energy: -1.446 local terms energy: -35.174453 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.246 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -95.574238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.574238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620657 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -24.511 Base-Backbone interact. energy: -0.512 local terms energy: -31.138373 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -5.894 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -8.316 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: 64 Temperature: 1.300000 Total energy: -97.702010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.702010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.702010 (E_RNA) where: Base-Base interactions energy: -68.573 where: short stacking energy: -25.512 Base-Backbone interact. energy: -1.357 local terms energy: -27.771848 where: bonds (distance) C4'-P energy: -2.694 bonds (distance) P-C4' energy: -5.028 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.205 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -90.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326276 (E_RNA) where: Base-Base interactions energy: -57.853 where: short stacking energy: -19.472 Base-Backbone interact. energy: -1.637 local terms energy: -30.836720 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -6.040 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -104.274311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.296905 (E_RNA) where: Base-Base interactions energy: -66.131 where: short stacking energy: -25.615 Base-Backbone interact. energy: -1.064 local terms energy: -37.102068 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -7.488 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -109.054905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.054905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.054905 (E_RNA) where: Base-Base interactions energy: -72.109 where: short stacking energy: -29.745 Base-Backbone interact. energy: -1.154 local terms energy: -35.791859 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -8.424 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -102.117879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.117879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165807 (E_RNA) where: Base-Base interactions energy: -67.103 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.704 local terms energy: -34.358793 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -8.564 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: 65 Temperature: 1.050000 Total energy: -107.272191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.272191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.397488 (E_RNA) where: Base-Base interactions energy: -70.005 where: short stacking energy: -30.502 Base-Backbone interact. energy: -1.719 local terms energy: -35.673072 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.369 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -103.285841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.285841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.320563 (E_RNA) where: Base-Base interactions energy: -66.268 where: short stacking energy: -26.625 Base-Backbone interact. energy: -0.826 local terms energy: -36.226406 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -5.990 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: 65 Temperature: 1.150000 Total energy: -102.180723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.180723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187065 (E_RNA) where: Base-Base interactions energy: -67.368 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.000 local terms energy: -34.819219 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -95.783647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.783647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.878639 (E_RNA) where: Base-Base interactions energy: -68.292 where: short stacking energy: -26.929 Base-Backbone interact. energy: -1.117 local terms energy: -26.469609 where: bonds (distance) C4'-P energy: -3.679 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -6.645 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -93.506643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574590 (E_RNA) where: Base-Base interactions energy: -60.505 where: short stacking energy: -24.219 Base-Backbone interact. energy: -0.613 local terms energy: -32.456564 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.855 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -6.543 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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -86.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.165517 (E_RNA) where: Base-Base interactions energy: -58.198 where: short stacking energy: -19.534 Base-Backbone interact. energy: -0.053 local terms energy: -28.914967 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -3.290 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -94.659206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.659206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.659206 (E_RNA) where: Base-Base interactions energy: -60.113 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.025 local terms energy: -34.520829 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -6.416 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: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -106.991128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.991128 (E_RNA) where: Base-Base interactions energy: -74.804 where: short stacking energy: -29.734 Base-Backbone interact. energy: -1.560 local terms energy: -30.627125 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -103.733997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737501 (E_RNA) where: Base-Base interactions energy: -66.030 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.002 local terms energy: -37.705789 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -105.374138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.374138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.375775 (E_RNA) where: Base-Base interactions energy: -69.737 where: short stacking energy: -26.063 Base-Backbone interact. energy: -0.001 local terms energy: -35.637666 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -5.184 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -8.909 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: 66 Temperature: 1.050000 Total energy: -102.055942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.055942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.055942 (E_RNA) where: Base-Base interactions energy: -66.939 where: short stacking energy: -25.262 Base-Backbone interact. energy: -0.006 local terms energy: -35.110753 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.000 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -102.951590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.951590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.074184 (E_RNA) where: Base-Base interactions energy: -69.021 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.101 local terms energy: -33.951949 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -99.668854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.668854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.689008 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -25.734 Base-Backbone interact. energy: -0.334 local terms energy: -33.041685 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -5.551 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -91.605438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605438 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -23.593 Base-Backbone interact. energy: 2.150 local terms energy: -31.490794 where: bonds (distance) C4'-P energy: -3.240 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -99.191356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.191356 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -27.630 Base-Backbone interact. energy: 0.343 local terms energy: -29.943211 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -4.481 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -91.947351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.947351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.205482 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -23.062 Base-Backbone interact. energy: -0.533 local terms energy: -28.348325 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -1.638 tors. eta vs tors. theta energy: -5.200 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -89.953658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.953658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.035251 (E_RNA) where: Base-Base interactions energy: -62.426 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.094 local terms energy: -27.514844 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -4.774 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -110.315650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341443 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -26.806 Base-Backbone interact. energy: -2.544 local terms energy: -37.193873 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -6.512 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: 67 Temperature: 0.950000 Total energy: -105.372146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.398413 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.004 local terms energy: -36.217450 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.814 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -105.949550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.949550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.956099 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -28.282 Base-Backbone interact. energy: -1.084 local terms energy: -35.264251 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -8.020 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: 67 Temperature: 1.050000 Total energy: -100.729012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.729012 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -27.075 Base-Backbone interact. energy: -0.001 local terms energy: -34.027866 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -98.866189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.866189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.938711 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -26.418 Base-Backbone interact. energy: -0.347 local terms energy: -33.185144 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -101.355989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355989 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -32.658 Base-Backbone interact. energy: -0.008 local terms energy: -31.820636 where: bonds (distance) C4'-P energy: -6.587 bonds (distance) P-C4' energy: -6.677 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -5.063 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -92.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684545 (E_RNA) where: Base-Base interactions energy: -59.671 where: short stacking energy: -23.512 Base-Backbone interact. energy: -0.661 local terms energy: -32.352281 where: bonds (distance) C4'-P energy: -7.058 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -4.961 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: 67 Temperature: 1.250000 Total energy: -100.254011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257117 (E_RNA) where: Base-Base interactions energy: -66.417 where: short stacking energy: -23.792 Base-Backbone interact. energy: 0.960 local terms energy: -34.799556 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -7.420 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -87.433943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.433943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.465587 (E_RNA) where: Base-Base interactions energy: -58.210 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.008 local terms energy: -29.247539 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -5.861 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.726 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -88.788019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.788019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.892488 (E_RNA) where: Base-Base interactions energy: -56.850 where: short stacking energy: -20.300 Base-Backbone interact. energy: -0.359 local terms energy: -31.682710 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -2.252 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.183101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.183101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.303875 (E_RNA) where: Base-Base interactions energy: -70.681 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.013 local terms energy: -37.609781 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -108.488147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.488147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.602986 (E_RNA) where: Base-Base interactions energy: -69.905 where: short stacking energy: -28.805 Base-Backbone interact. energy: -1.047 local terms energy: -37.650978 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.192 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -8.759 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -104.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.302723 (E_RNA) where: Base-Base interactions energy: -64.634 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.984 local terms energy: -38.684522 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -105.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.186447 (E_RNA) where: Base-Base interactions energy: -71.233 where: short stacking energy: -29.090 Base-Backbone interact. energy: -1.009 local terms energy: -32.944273 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -6.267 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: 68 Temperature: 1.100000 Total energy: -101.384596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.384596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384596 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.822 local terms energy: -33.064774 where: bonds (distance) C4'-P energy: -3.953 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -8.782 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -96.156108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.156108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.212821 (E_RNA) where: Base-Base interactions energy: -64.945 where: short stacking energy: -26.521 Base-Backbone interact. energy: -0.892 local terms energy: -30.376213 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -96.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.634984 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -25.402 Base-Backbone interact. energy: 0.217 local terms energy: -32.600092 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -92.053927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.053927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.557762 (E_RNA) where: Base-Base interactions energy: -58.182 where: short stacking energy: -21.968 Base-Backbone interact. energy: -0.539 local terms energy: -33.836436 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.073 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -7.839 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -92.804432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.804432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.811070 (E_RNA) where: Base-Base interactions energy: -57.907 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.064 local terms energy: -34.841005 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -7.088 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -79.971506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.327219 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -17.695 Base-Backbone interact. energy: -0.009 local terms energy: -32.246469 where: bonds (distance) C4'-P energy: -5.252 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -4.357 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -111.094304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.094304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.094304 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.179 local terms energy: -37.825136 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -105.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.430288 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.635 local terms energy: -34.530841 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -7.789 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -109.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.263367 (E_RNA) where: Base-Base interactions energy: -76.124 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.000 local terms energy: -33.138870 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -7.007 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -103.253632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.253632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.257603 (E_RNA) where: Base-Base interactions energy: -63.637 where: short stacking energy: -27.836 Base-Backbone interact. energy: -1.379 local terms energy: -38.241940 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -8.275 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: 69 Temperature: 1.100000 Total energy: -106.198691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198691 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -32.489 Base-Backbone interact. energy: -1.833 local terms energy: -31.626934 where: bonds (distance) C4'-P energy: -5.522 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.681 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -98.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856856 (E_RNA) where: Base-Base interactions energy: -62.713 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.812 local terms energy: -35.332144 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -7.072 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -95.593197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.593197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599160 (E_RNA) where: Base-Base interactions energy: -68.045 where: short stacking energy: -25.152 Base-Backbone interact. energy: -0.919 local terms energy: -26.635410 where: bonds (distance) C4'-P energy: -5.179 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.184 flat angles P-C4'-P energy: -3.113 tors. eta vs tors. theta energy: -4.501 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: 69 Temperature: 1.250000 Total energy: -96.502864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.570559 (E_RNA) where: Base-Base interactions energy: -63.026 where: short stacking energy: -25.384 Base-Backbone interact. energy: -0.020 local terms energy: -33.524580 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -6.386 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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -90.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688445 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -22.560 Base-Backbone interact. energy: -1.560 local terms energy: -29.742019 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -5.178 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -93.219249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.219249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.270139 (E_RNA) where: Base-Base interactions energy: -63.484 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.046 local terms energy: -29.740424 where: bonds (distance) C4'-P energy: -5.195 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -109.759491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763692 (E_RNA) where: Base-Base interactions energy: -72.123 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.260 local terms energy: -37.381102 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -9.350 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -110.921541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.018095 (E_RNA) where: Base-Base interactions energy: -75.223 where: short stacking energy: -30.402 Base-Backbone interact. energy: -0.001 local terms energy: -35.794400 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -4.901 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -106.521562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.530365 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.827 local terms energy: -37.324055 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -102.453803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.528409 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -33.119 Base-Backbone interact. energy: -0.000 local terms energy: -30.984866 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -95.538937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538937 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -27.999 Base-Backbone interact. energy: -1.097 local terms energy: -21.677995 where: bonds (distance) C4'-P energy: -5.447 bonds (distance) P-C4' energy: -3.473 flat angles C4'-P-C4' energy: -4.522 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -94.677333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.677333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.744115 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -24.750 Base-Backbone interact. energy: 0.930 local terms energy: -34.328670 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -6.670 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -103.087386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087386 (E_RNA) where: Base-Base interactions energy: -68.046 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.007 local terms energy: -35.034048 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -6.466 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -91.090276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.090276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.277547 (E_RNA) where: Base-Base interactions energy: -61.327 where: short stacking energy: -24.763 Base-Backbone interact. energy: 0.181 local terms energy: -30.130830 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: -6.433 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -93.534814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950144 (E_RNA) where: Base-Base interactions energy: -63.800 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.001 local terms energy: -30.148954 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -4.809 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -90.723670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.723670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.095989 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -27.734 Base-Backbone interact. energy: -0.674 local terms energy: -31.220699 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.434521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.434521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.434521 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -27.983 Base-Backbone interact. energy: -0.987 local terms energy: -39.666802 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -7.823 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -109.853360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853360 (E_RNA) where: Base-Base interactions energy: -75.398 where: short stacking energy: -31.112 Base-Backbone interact. energy: -0.851 local terms energy: -33.604155 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -5.260 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -108.366533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.431529 (E_RNA) where: Base-Base interactions energy: -68.742 where: short stacking energy: -29.938 Base-Backbone interact. energy: -1.707 local terms energy: -37.981999 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -6.192 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -9.243 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -106.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.208554 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -29.661 Base-Backbone interact. energy: -0.039 local terms energy: -35.660197 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -9.362 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -103.986599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.986599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.019904 (E_RNA) where: Base-Base interactions energy: -69.824 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.501 local terms energy: -33.694977 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -106.772999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.772999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926370 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -29.523 Base-Backbone interact. energy: -0.548 local terms energy: -31.754914 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -6.968 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -95.514055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.514055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.539082 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -26.384 Base-Backbone interact. energy: -0.263 local terms energy: -36.531410 where: bonds (distance) C4'-P energy: -6.250 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -106.547528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.547528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.547528 (E_RNA) where: Base-Base interactions energy: -73.227 where: short stacking energy: -28.877 Base-Backbone interact. energy: -1.333 local terms energy: -31.987774 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -4.596 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -6.705 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -97.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.922436 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.375 local terms energy: -34.284817 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -6.354 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: 71 Temperature: 1.350000 Total energy: -83.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.885858 (E_RNA) where: Base-Base interactions energy: -52.617 where: short stacking energy: -20.219 Base-Backbone interact. energy: -1.594 local terms energy: -29.674928 where: bonds (distance) C4'-P energy: -4.548 bonds (distance) P-C4' energy: -5.955 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -6.550 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -106.392349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.392349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.392349 (E_RNA) where: Base-Base interactions energy: -72.143 where: short stacking energy: -30.738 Base-Backbone interact. energy: -2.773 local terms energy: -31.476346 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -6.014 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: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -110.035773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.035773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.038616 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.511 local terms energy: -38.806814 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -9.060 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: 72 Temperature: 1.000000 Total energy: -106.103017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.103017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.115596 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -27.291 Base-Backbone interact. energy: -0.480 local terms energy: -35.117673 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -103.416639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.416639 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -28.341 Base-Backbone interact. energy: -1.592 local terms energy: -35.238620 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -99.223109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.223109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.308943 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.040 local terms energy: -30.083722 where: bonds (distance) C4'-P energy: -3.159 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -6.148 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -99.763693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.763693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.820254 (E_RNA) where: Base-Base interactions energy: -66.105 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.157 local terms energy: -33.558577 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -99.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.263527 (E_RNA) where: Base-Base interactions energy: -63.730 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.001 local terms energy: -35.532419 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.457 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -8.256 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -98.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.866284 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.810 local terms energy: -34.060992 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -5.910 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -95.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.342376 (E_RNA) where: Base-Base interactions energy: -61.332 where: short stacking energy: -24.454 Base-Backbone interact. energy: -1.559 local terms energy: -32.451260 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -72.035522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.035522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.172465 (E_RNA) where: Base-Base interactions energy: -46.359 where: short stacking energy: -16.271 Base-Backbone interact. energy: -0.009 local terms energy: -25.804342 where: bonds (distance) C4'-P energy: -4.264 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -0.371 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -107.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.725835 (E_RNA) where: Base-Base interactions energy: -71.947 where: short stacking energy: -31.301 Base-Backbone interact. energy: -1.746 local terms energy: -34.032602 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -8.252 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -107.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035141 (E_RNA) where: Base-Base interactions energy: -68.106 where: short stacking energy: -28.274 Base-Backbone interact. energy: -0.026 local terms energy: -38.903003 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -105.879920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.879920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879920 (E_RNA) where: Base-Base interactions energy: -68.719 where: short stacking energy: -28.770 Base-Backbone interact. energy: -1.986 local terms energy: -35.174221 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: -0.000 (S_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: 73 Temperature: 1.050000 Total energy: -101.758931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.758931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.824311 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -22.861 Base-Backbone interact. energy: -0.278 local terms energy: -29.883133 where: bonds (distance) C4'-P energy: -4.905 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -3.767 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: 73 Temperature: 1.100000 Total energy: -96.899226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.899226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.913375 (E_RNA) where: Base-Base interactions energy: -64.351 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.385 local terms energy: -32.178000 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -4.338 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -6.786 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: 73 Temperature: 1.150000 Total energy: -100.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955826 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.001 local terms energy: -31.620151 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -5.612 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -99.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.231314 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -30.335 Base-Backbone interact. energy: -0.001 local terms energy: -33.399943 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -5.701 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -97.643714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.643714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.764148 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -28.995 Base-Backbone interact. energy: -1.092 local terms energy: -30.324571 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -5.682 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -5.623 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -90.584943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.584943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.664841 (E_RNA) where: Base-Base interactions energy: -61.144 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.681 local terms energy: -28.839846 where: bonds (distance) C4'-P energy: -3.641 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -4.516 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -85.879204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.879204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.962106 (E_RNA) where: Base-Base interactions energy: -55.982 where: short stacking energy: -23.646 Base-Backbone interact. energy: -0.006 local terms energy: -29.973798 where: bonds (distance) C4'-P energy: -5.150 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -6.300 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -106.192500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.192500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.192500 (E_RNA) where: Base-Base interactions energy: -66.655 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.001 local terms energy: -39.536281 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -108.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.175289 (E_RNA) where: Base-Base interactions energy: -74.842 where: short stacking energy: -31.978 Base-Backbone interact. energy: -1.742 local terms energy: -31.591778 where: bonds (distance) C4'-P energy: -4.751 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -9.324 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -107.477000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500767 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.001 local terms energy: -36.023523 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -7.728 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -97.037938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.037938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.396877 (E_RNA) where: Base-Base interactions energy: -65.785 where: short stacking energy: -26.114 Base-Backbone interact. energy: -0.001 local terms energy: -31.610285 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -97.912390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.912390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928854 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.023 local terms energy: -29.958451 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.478 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: -6.346 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -102.560884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.560884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723422 (E_RNA) where: Base-Base interactions energy: -68.090 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.316 local terms energy: -34.317345 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -7.037 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -94.698085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.698085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788865 (E_RNA) where: Base-Base interactions energy: -62.095 where: short stacking energy: -23.963 Base-Backbone interact. energy: -0.989 local terms energy: -31.704434 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -92.027827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.027827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.027827 (E_RNA) where: Base-Base interactions energy: -57.774 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.470 local terms energy: -33.784162 where: bonds (distance) C4'-P energy: -4.463 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -7.361 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -94.549102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.549102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.549102 (E_RNA) where: Base-Base interactions energy: -63.386 where: short stacking energy: -24.778 Base-Backbone interact. energy: 0.189 local terms energy: -31.351996 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -5.980 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -54.764539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.764539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.255942 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -14.665 Base-Backbone interact. energy: -0.014 local terms energy: -24.919025 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -108.544713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.544713 (E_RNA) where: Base-Base interactions energy: -71.278 where: short stacking energy: -28.665 Base-Backbone interact. energy: -1.540 local terms energy: -35.726544 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.912 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -8.855 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -110.145336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.148546 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.035 local terms energy: -36.748514 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -7.929 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: 75 Temperature: 1.000000 Total energy: -102.452270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452270 (E_RNA) where: Base-Base interactions energy: -69.503 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.596 local terms energy: -32.352578 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -3.100 tors. eta vs tors. theta energy: -6.958 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -107.002415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.015811 (E_RNA) where: Base-Base interactions energy: -73.157 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.456 local terms energy: -33.402993 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -7.682 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: 75 Temperature: 1.100000 Total energy: -97.098812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.098812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.110208 (E_RNA) where: Base-Base interactions energy: -66.422 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.014 local terms energy: -30.674390 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -3.605 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -99.962125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.962125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.962125 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -19.425 Base-Backbone interact. energy: -0.284 local terms energy: -35.355337 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -5.431 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -95.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.806872 (E_RNA) where: Base-Base interactions energy: -62.801 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.465 local terms energy: -32.540186 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -99.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.709502 (E_RNA) where: Base-Base interactions energy: -62.896 where: short stacking energy: -24.403 Base-Backbone interact. energy: -0.061 local terms energy: -36.752404 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -6.802 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -92.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.284373 (E_RNA) where: Base-Base interactions energy: -62.357 where: short stacking energy: -24.057 Base-Backbone interact. energy: -0.157 local terms energy: -29.770218 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -1.620 tors. eta vs tors. theta energy: -5.728 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -90.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.634038 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -22.939 Base-Backbone interact. energy: -0.779 local terms energy: -28.556819 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -3.989 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -107.075855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.131184 (E_RNA) where: Base-Base interactions energy: -70.929 where: short stacking energy: -28.483 Base-Backbone interact. energy: -0.122 local terms energy: -36.079957 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -107.740532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.740532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.813104 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -27.800 Base-Backbone interact. energy: -2.175 local terms energy: -39.344236 where: bonds (distance) C4'-P energy: -6.873 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -8.713 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -109.222647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.247791 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -31.879 Base-Backbone interact. energy: -0.497 local terms energy: -38.613574 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -8.032 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -101.126140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.126140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166293 (E_RNA) where: Base-Base interactions energy: -68.052 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.037 local terms energy: -33.077463 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -4.313 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -96.509265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.509265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.709603 (E_RNA) where: Base-Base interactions energy: -65.890 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.023 local terms energy: -30.796615 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -99.270336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.270336 (E_RNA) where: Base-Base interactions energy: -68.014 where: short stacking energy: -22.178 Base-Backbone interact. energy: -0.158 local terms energy: -31.097918 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -2.396 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -99.830801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.830801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.854003 (E_RNA) where: Base-Base interactions energy: -62.437 where: short stacking energy: -25.685 Base-Backbone interact. energy: -1.265 local terms energy: -36.151521 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -7.502 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -101.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.441418 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.259 local terms energy: -33.466695 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -6.003 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -7.939 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -86.156167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.156167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.632059 (E_RNA) where: Base-Base interactions energy: -54.998 where: short stacking energy: -22.829 Base-Backbone interact. energy: -0.002 local terms energy: -31.631726 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.457 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -91.397057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.397057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.397057 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.002 local terms energy: -27.015134 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.460 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -1.916 tors. eta vs tors. theta energy: -5.398 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -107.496878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500471 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -30.320 Base-Backbone interact. energy: -0.338 local terms energy: -32.416782 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -0.994 tors. eta vs tors. theta energy: -8.217 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -106.772014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.772014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.772014 (E_RNA) where: Base-Base interactions energy: -68.874 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.324 local terms energy: -37.574304 where: bonds (distance) C4'-P energy: -5.138 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.740 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -104.499261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.499261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.557531 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.156 local terms energy: -37.148441 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -6.864 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: 77 Temperature: 1.050000 Total energy: -99.242125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.242125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.267559 (E_RNA) where: Base-Base interactions energy: -64.521 where: short stacking energy: -22.989 Base-Backbone interact. energy: -0.696 local terms energy: -34.050673 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -6.449 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: 77 Temperature: 1.100000 Total energy: -100.319256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.319256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.319256 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -22.403 Base-Backbone interact. energy: -0.618 local terms energy: -32.454295 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -6.769 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -7.125 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -98.862894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.862894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.872062 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.010 local terms energy: -33.971949 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -7.566 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: 77 Temperature: 1.200000 Total energy: -95.767020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.767020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.767020 (E_RNA) where: Base-Base interactions energy: -66.378 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.416 local terms energy: -28.973191 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -4.452 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -4.881 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -98.514103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.514103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.574365 (E_RNA) where: Base-Base interactions energy: -63.958 where: short stacking energy: -29.457 Base-Backbone interact. energy: -1.433 local terms energy: -33.183675 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -7.337 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -59.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.107755 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -19.152 Base-Backbone interact. energy: -0.237 local terms energy: -24.544853 where: bonds (distance) C4'-P energy: -5.848 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -3.322 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 2.870 (S_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: 77 Temperature: 1.350000 Total energy: -93.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.165235 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -27.640 Base-Backbone interact. energy: -1.181 local terms energy: -29.947954 where: bonds (distance) C4'-P energy: -4.023 bonds (distance) P-C4' energy: -4.727 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -7.680 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -111.180799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.213871 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -30.357 Base-Backbone interact. energy: -1.907 local terms energy: -37.293114 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -9.202 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -104.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051885 (E_RNA) where: Base-Base interactions energy: -71.952 where: short stacking energy: -30.488 Base-Backbone interact. energy: -1.227 local terms energy: -30.872694 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -8.314 flat angles C4'-P-C4' energy: -4.282 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -106.954928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954928 (E_RNA) where: Base-Base interactions energy: -72.029 where: short stacking energy: -29.257 Base-Backbone interact. energy: -1.871 local terms energy: -33.055027 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -5.225 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -104.178142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.178142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.192641 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.217 local terms energy: -34.579529 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -8.193 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -100.605878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.605878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727431 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -29.072 Base-Backbone interact. energy: 0.151 local terms energy: -32.418806 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -3.716 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -98.844984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.854488 (E_RNA) where: Base-Base interactions energy: -66.560 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.056 local terms energy: -32.238452 where: bonds (distance) C4'-P energy: -5.643 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.593 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -102.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.750831 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.005 local terms energy: -36.573241 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -7.654 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -99.166533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.166533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203035 (E_RNA) where: Base-Base interactions energy: -70.434 where: short stacking energy: -29.089 Base-Backbone interact. energy: 0.528 local terms energy: -29.297882 where: bonds (distance) C4'-P energy: -2.251 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -90.721175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.721175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.721175 (E_RNA) where: Base-Base interactions energy: -61.745 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.521 local terms energy: -28.455475 where: bonds (distance) C4'-P energy: -5.712 bonds (distance) P-C4' energy: -5.751 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.337 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -84.508116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.508116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.508116 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.108 local terms energy: -21.538691 where: bonds (distance) C4'-P energy: -4.906 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -0.132 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -5.250 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -110.510790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.510790 (E_RNA) where: Base-Base interactions energy: -71.633 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.339 local terms energy: -38.539118 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -8.960 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -107.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.104567 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -30.303 Base-Backbone interact. energy: -2.027 local terms energy: -32.706203 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.375 flat angles C4'-P-C4' energy: -5.458 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: -0.000 (S_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: 79 Temperature: 1.000000 Total energy: -104.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.024604 (E_RNA) where: Base-Base interactions energy: -70.970 where: short stacking energy: -28.296 Base-Backbone interact. energy: -0.009 local terms energy: -33.045763 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -7.800 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: 79 Temperature: 1.050000 Total energy: -102.907761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908860 (E_RNA) where: Base-Base interactions energy: -69.306 where: short stacking energy: -27.576 Base-Backbone interact. energy: -0.106 local terms energy: -33.497604 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -4.852 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -8.438 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -101.593889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.593889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.593889 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -28.985 Base-Backbone interact. energy: -1.095 local terms energy: -32.260296 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -101.916342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195163 (E_RNA) where: Base-Base interactions energy: -68.956 where: short stacking energy: -28.698 Base-Backbone interact. energy: 1.136 local terms energy: -34.375002 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -7.943 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -100.505792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.515631 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -30.025 Base-Backbone interact. energy: -0.009 local terms energy: -32.449587 where: bonds (distance) C4'-P energy: -4.983 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -2.789 tors. eta vs tors. theta energy: -9.757 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: 79 Temperature: 1.250000 Total energy: -95.973956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.973956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037846 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.511 local terms energy: -37.332361 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -6.247 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -97.144378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.144378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239803 (E_RNA) where: Base-Base interactions energy: -60.201 where: short stacking energy: -21.649 Base-Backbone interact. energy: -2.093 local terms energy: -34.945988 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -7.169 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -86.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.934130 (E_RNA) where: Base-Base interactions energy: -55.882 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.000 local terms energy: -31.052115 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -4.722 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -3.998 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -108.444200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.531369 (E_RNA) where: Base-Base interactions energy: -71.574 where: short stacking energy: -29.856 Base-Backbone interact. energy: -0.002 local terms energy: -36.955600 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -106.345329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.345329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505818 (E_RNA) where: Base-Base interactions energy: -67.822 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.314 local terms energy: -38.369477 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -106.786557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821910 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -25.352 Base-Backbone interact. energy: -1.119 local terms energy: -36.253584 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -7.202 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -104.419461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.419461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.513057 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -27.387 Base-Backbone interact. energy: -0.002 local terms energy: -34.956964 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -7.496 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: 80 Temperature: 1.100000 Total energy: -101.028375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.028375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.028375 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.000 local terms energy: -33.228343 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -7.717 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -97.631564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666201 (E_RNA) where: Base-Base interactions energy: -61.426 where: short stacking energy: -21.708 Base-Backbone interact. energy: -0.014 local terms energy: -36.226205 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -8.335 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: 80 Temperature: 1.200000 Total energy: -98.456041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.456041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.639829 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -27.359 Base-Backbone interact. energy: -0.009 local terms energy: -29.515998 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -4.741 flat angles C4'-P-C4' energy: -5.753 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -91.134503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.134503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.176378 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.136 local terms energy: -29.776256 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -3.514 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: 80 Temperature: 1.300000 Total energy: -95.347006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.347006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.351492 (E_RNA) where: Base-Base interactions energy: -64.892 where: short stacking energy: -25.826 Base-Backbone interact. energy: -0.696 local terms energy: -29.763427 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -2.016 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -7.445 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -93.609866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.609866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.828384 (E_RNA) where: Base-Base interactions energy: -62.242 where: short stacking energy: -30.766 Base-Backbone interact. energy: -0.111 local terms energy: -31.475307 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.907 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -105.634538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830351 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.354 local terms energy: -37.241467 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -6.533 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -101.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889862 (E_RNA) where: Base-Base interactions energy: -67.313 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.007 local terms energy: -34.569723 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -5.845 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -104.602628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.619339 (E_RNA) where: Base-Base interactions energy: -71.880 where: short stacking energy: -27.701 Base-Backbone interact. energy: -0.018 local terms energy: -32.721150 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -104.209299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.209299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.209299 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -27.749 Base-Backbone interact. energy: -1.746 local terms energy: -33.543704 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -5.251 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -8.795 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -100.911534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.911534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.943157 (E_RNA) where: Base-Base interactions energy: -65.223 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.018 local terms energy: -35.702063 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -99.787819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.787819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.912706 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.910 local terms energy: -29.010538 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -5.480 flat angles C4'-P-C4' energy: -7.076 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -99.965024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.965024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056974 (E_RNA) where: Base-Base interactions energy: -65.581 where: short stacking energy: -26.871 Base-Backbone interact. energy: -0.108 local terms energy: -34.367476 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -8.408 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: 81 Temperature: 1.250000 Total energy: -97.713502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.722733 (E_RNA) where: Base-Base interactions energy: -63.741 where: short stacking energy: -21.540 Base-Backbone interact. energy: -0.011 local terms energy: -33.970965 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -6.179 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -7.577 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -97.116299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.116299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281461 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -24.785 Base-Backbone interact. energy: -0.395 local terms energy: -33.048126 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: -8.441 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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -97.319040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.319040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.526551 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.041 local terms energy: -31.574136 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -6.473 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -108.786043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.786043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831813 (E_RNA) where: Base-Base interactions energy: -69.418 where: short stacking energy: -26.679 Base-Backbone interact. energy: -1.289 local terms energy: -38.125083 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.951 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -105.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.941737 (E_RNA) where: Base-Base interactions energy: -70.486 where: short stacking energy: -29.627 Base-Backbone interact. energy: -1.780 local terms energy: -33.676157 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -103.060657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.060657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.248151 (E_RNA) where: Base-Base interactions energy: -63.916 where: short stacking energy: -23.139 Base-Backbone interact. energy: -0.306 local terms energy: -39.026995 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -104.200607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.200607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.340119 (E_RNA) where: Base-Base interactions energy: -66.879 where: short stacking energy: -27.978 Base-Backbone interact. energy: -0.172 local terms energy: -37.288432 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -104.398661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448704 (E_RNA) where: Base-Base interactions energy: -66.735 where: short stacking energy: -30.766 Base-Backbone interact. energy: -1.656 local terms energy: -36.057831 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -8.550 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -100.683725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.683725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.705372 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.326 local terms energy: -34.946166 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.955 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -96.950506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.950506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.992731 (E_RNA) where: Base-Base interactions energy: -64.591 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.001 local terms energy: -32.400403 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -6.040 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -6.245 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: 82 Temperature: 1.250000 Total energy: -91.927512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.927512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105096 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.032 local terms energy: -28.923644 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.496094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.496094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.518989 (E_RNA) where: Base-Base interactions energy: -63.791 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.038 local terms energy: -30.689814 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -4.967 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: 82 Temperature: 1.350000 Total energy: -89.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.307691 (E_RNA) where: Base-Base interactions energy: -60.253 where: short stacking energy: -22.037 Base-Backbone interact. energy: -0.710 local terms energy: -28.344245 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -4.756 flat angles C4'-P-C4' energy: -6.367 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -4.672 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -106.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483514 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -24.591 Base-Backbone interact. energy: -1.513 local terms energy: -40.937529 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -7.816 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -107.545991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.545991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.553307 (E_RNA) where: Base-Base interactions energy: -71.677 where: short stacking energy: -29.185 Base-Backbone interact. energy: -0.655 local terms energy: -35.221267 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -104.927598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.927598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.008321 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.008 local terms energy: -36.121566 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -7.121 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -102.265266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370293 (E_RNA) where: Base-Base interactions energy: -69.528 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.267 local terms energy: -32.574660 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -7.046 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -102.048012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.048012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048012 (E_RNA) where: Base-Base interactions energy: -68.251 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.000 local terms energy: -33.797280 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -8.490 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -102.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.311511 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -27.356 Base-Backbone interact. energy: -1.336 local terms energy: -31.731444 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -97.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.966866 (E_RNA) where: Base-Base interactions energy: -63.864 where: short stacking energy: -28.300 Base-Backbone interact. energy: 0.138 local terms energy: -34.241517 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -97.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.218190 (E_RNA) where: Base-Base interactions energy: -64.557 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.071 local terms energy: -32.590251 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -4.787 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -92.564423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.564423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.871568 (E_RNA) where: Base-Base interactions energy: -61.694 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.142 local terms energy: -31.035510 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.319 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -90.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.009695 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -24.247 Base-Backbone interact. energy: -1.608 local terms energy: -31.716033 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -4.794 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -107.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688551 (E_RNA) where: Base-Base interactions energy: -72.637 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.008 local terms energy: -35.044133 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -104.815139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.815139 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.002 local terms energy: -35.322966 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -6.046 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -106.738874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.738874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.757867 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.317 local terms energy: -36.581218 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -8.310 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: 84 Temperature: 1.050000 Total energy: -100.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340771 (E_RNA) where: Base-Base interactions energy: -64.843 where: short stacking energy: -27.080 Base-Backbone interact. energy: -0.135 local terms energy: -35.362794 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.374 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -6.319 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -103.493254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.493254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.493254 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.317 local terms energy: -36.417126 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -6.623 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -8.506 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -96.246845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.246845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.344824 (E_RNA) where: Base-Base interactions energy: -62.526 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.387 local terms energy: -33.431913 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -5.485 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -6.856 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -99.278855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.278855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.466852 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.276 local terms energy: -37.538422 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -7.863 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -95.843481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.843481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845480 (E_RNA) where: Base-Base interactions energy: -64.841 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.016 local terms energy: -30.987596 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -1.171 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -95.078767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.078767 (E_RNA) where: Base-Base interactions energy: -62.415 where: short stacking energy: -22.811 Base-Backbone interact. energy: -0.199 local terms energy: -32.465131 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -4.914 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -86.866198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.880710 (E_RNA) where: Base-Base interactions energy: -66.582 where: short stacking energy: -24.646 Base-Backbone interact. energy: -0.081 local terms energy: -20.218431 where: bonds (distance) C4'-P energy: -1.308 bonds (distance) P-C4' energy: -2.554 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -4.777 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -105.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.435838 (E_RNA) where: Base-Base interactions energy: -71.459 where: short stacking energy: -29.689 Base-Backbone interact. energy: -0.523 local terms energy: -33.454339 where: bonds (distance) C4'-P energy: -3.245 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -8.850 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -107.781933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.781933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933652 (E_RNA) where: Base-Base interactions energy: -71.991 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.634 local terms energy: -35.307972 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -7.690 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: 85 Temperature: 1.000000 Total energy: -103.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719271 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.681 local terms energy: -35.322901 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -104.486100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.486100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.563501 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -30.217 Base-Backbone interact. energy: -1.069 local terms energy: -34.309143 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -7.625 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -102.047574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.047574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.047574 (E_RNA) where: Base-Base interactions energy: -68.061 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.930 local terms energy: -33.056318 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -101.031899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.031899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.057522 (E_RNA) where: Base-Base interactions energy: -65.811 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.331 local terms energy: -34.915745 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -7.792 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.940564 (E_RNA) where: Base-Base interactions energy: -65.223 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.697 local terms energy: -30.020064 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -4.128 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -7.717 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -99.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.034434 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.367 local terms energy: -33.812458 where: bonds (distance) C4'-P energy: -6.825 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -5.735 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: 85 Temperature: 1.300000 Total energy: -89.585796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.652445 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.001 local terms energy: -28.035588 where: bonds (distance) C4'-P energy: -0.927 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -5.694 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -85.744610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.744610 (E_RNA) where: Base-Base interactions energy: -56.785 where: short stacking energy: -20.048 Base-Backbone interact. energy: -0.559 local terms energy: -28.400904 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -5.927 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -109.378565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.378565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.378565 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -30.813 Base-Backbone interact. energy: 0.252 local terms energy: -38.017001 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -6.763 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.066082 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -28.434 Base-Backbone interact. energy: -1.717 local terms energy: -33.557076 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.551 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -6.563 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -102.154954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.154954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.173067 (E_RNA) where: Base-Base interactions energy: -68.455 where: short stacking energy: -26.419 Base-Backbone interact. energy: -0.728 local terms energy: -32.990087 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -105.520395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520395 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -28.075 Base-Backbone interact. energy: -0.807 local terms energy: -33.884738 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.076 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -6.845 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -101.863132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.863132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863132 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.000 local terms energy: -33.074523 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -7.768 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -101.262289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.262289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443892 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.000 local terms energy: -34.566819 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -4.752 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -9.675 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -90.690524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.690524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.107023 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -26.876 Base-Backbone interact. energy: -0.001 local terms energy: -35.863713 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -95.547334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.547334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.554953 (E_RNA) where: Base-Base interactions energy: -62.361 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.149 local terms energy: -33.045216 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -4.978 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -5.353 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: 86 Temperature: 1.300000 Total energy: -94.420168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.420168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432857 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -21.212 Base-Backbone interact. energy: -0.834 local terms energy: -31.313100 where: bonds (distance) C4'-P energy: -3.862 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -7.196 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -89.750561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.904102 (E_RNA) where: Base-Base interactions energy: -62.342 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.842 local terms energy: -26.719772 where: bonds (distance) C4'-P energy: -3.406 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -3.578 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -111.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487053 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.604 local terms energy: -34.996491 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -5.861 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -105.066849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.066849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.066849 (E_RNA) where: Base-Base interactions energy: -71.192 where: short stacking energy: -29.193 Base-Backbone interact. energy: -1.284 local terms energy: -32.591210 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -5.570 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -6.594 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -105.858185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.858185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.858185 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.306 local terms energy: -36.303456 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -6.578 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -99.817333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.817333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.817333 (E_RNA) where: Base-Base interactions energy: -61.021 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.002 local terms energy: -38.793654 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -98.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.818018 (E_RNA) where: Base-Base interactions energy: -66.463 where: short stacking energy: -25.012 Base-Backbone interact. energy: -1.476 local terms energy: -30.879129 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -90.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770514 (E_RNA) where: Base-Base interactions energy: -59.288 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.010 local terms energy: -31.471870 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.969 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -4.410 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -96.292163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.292163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.311249 (E_RNA) where: Base-Base interactions energy: -63.450 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.000 local terms energy: -32.860536 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -8.555 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -92.788636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.788636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.788636 (E_RNA) where: Base-Base interactions energy: -64.292 where: short stacking energy: -22.134 Base-Backbone interact. energy: -0.108 local terms energy: -28.389019 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -1.477 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -90.202028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.202028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.251146 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.645 local terms energy: -21.209207 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -4.359 flat angles P-C4'-P energy: 2.214 tors. eta vs tors. theta energy: -7.887 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -91.661795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.661795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.767313 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.953 local terms energy: -30.126906 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.344 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -109.652374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.652374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832612 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -31.504 Base-Backbone interact. energy: -0.843 local terms energy: -34.935455 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -107.486263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.486263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.559259 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -29.954 Base-Backbone interact. energy: 0.837 local terms energy: -38.326798 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -7.752 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -104.108173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.108173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.228830 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.532 local terms energy: -35.136417 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -101.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.681094 (E_RNA) where: Base-Base interactions energy: -62.879 where: short stacking energy: -24.645 Base-Backbone interact. energy: -0.269 local terms energy: -38.532676 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -7.886 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -7.853 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -100.071009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.071009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.071009 (E_RNA) where: Base-Base interactions energy: -64.266 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.429 local terms energy: -35.375853 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.455 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -99.163552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259254 (E_RNA) where: Base-Base interactions energy: -67.994 where: short stacking energy: -29.421 Base-Backbone interact. energy: -1.141 local terms energy: -30.123432 where: bonds (distance) C4'-P energy: -4.665 bonds (distance) P-C4' energy: -5.877 flat angles C4'-P-C4' energy: -5.079 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -7.904 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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -93.106941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.106941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.170750 (E_RNA) where: Base-Base interactions energy: -60.084 where: short stacking energy: -29.259 Base-Backbone interact. energy: -1.566 local terms energy: -31.520394 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -7.986 flat angles C4'-P-C4' energy: -3.025 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -91.799342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.799342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.835880 (E_RNA) where: Base-Base interactions energy: -61.550 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.396 local terms energy: -29.890524 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -94.139985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.139985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280205 (E_RNA) where: Base-Base interactions energy: -67.425 where: short stacking energy: -25.414 Base-Backbone interact. energy: -0.567 local terms energy: -26.289031 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -5.943 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -92.806894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.806894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.915367 (E_RNA) where: Base-Base interactions energy: -60.071 where: short stacking energy: -22.937 Base-Backbone interact. energy: -0.098 local terms energy: -32.746471 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -106.780174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.780174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809827 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.052 local terms energy: -37.951423 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -9.297 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -107.242940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242940 (E_RNA) where: Base-Base interactions energy: -72.264 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.088 local terms energy: -34.890789 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -104.723990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.723990 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -30.539 Base-Backbone interact. energy: -0.125 local terms energy: -29.775481 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: -5.541 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -99.102305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.102305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.244513 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.193 local terms energy: -34.381289 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -5.728 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -102.436284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.436284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.442248 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -31.316 Base-Backbone interact. energy: -0.000 local terms energy: -32.206990 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -9.645 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -97.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400966 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.515 local terms energy: -34.859498 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -5.129 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: 89 Temperature: 1.200000 Total energy: -95.940651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.940651 (E_RNA) where: Base-Base interactions energy: -63.873 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.084 local terms energy: -31.983599 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.327 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -92.586105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.586105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586105 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.020 local terms energy: -22.421040 where: bonds (distance) C4'-P energy: -2.669 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -2.730 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -4.310 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -90.195301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.195301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.220348 (E_RNA) where: Base-Base interactions energy: -58.864 where: short stacking energy: -19.745 Base-Backbone interact. energy: -0.011 local terms energy: -31.345734 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -5.356 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -96.497033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.647297 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -25.282 Base-Backbone interact. energy: -1.798 local terms energy: -35.087427 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.742 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -107.398436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.398436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428424 (E_RNA) where: Base-Base interactions energy: -68.276 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.121 local terms energy: -39.031297 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -8.326 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: 90 Temperature: 0.950000 Total energy: -103.440889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.571864 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.103 local terms energy: -33.685693 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -7.145 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -101.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.762300 (E_RNA) where: Base-Base interactions energy: -68.376 where: short stacking energy: -29.763 Base-Backbone interact. energy: -0.303 local terms energy: -33.083649 where: bonds (distance) C4'-P energy: -6.335 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -6.061 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -103.493693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.493693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516956 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.955 local terms energy: -34.915217 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -6.672 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -100.095428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095700 (E_RNA) where: Base-Base interactions energy: -68.435 where: short stacking energy: -28.103 Base-Backbone interact. energy: -0.155 local terms energy: -31.505476 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -99.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.800649 (E_RNA) where: Base-Base interactions energy: -68.771 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.119 local terms energy: -30.910757 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -5.049 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -6.380 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -90.908157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.908157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.939224 (E_RNA) where: Base-Base interactions energy: -62.836 where: short stacking energy: -33.559 Base-Backbone interact. energy: -0.063 local terms energy: -28.039766 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -0.478 tors. eta vs tors. theta energy: -5.037 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -93.599346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.599346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.609085 (E_RNA) where: Base-Base interactions energy: -64.038 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.003 local terms energy: -29.568263 where: bonds (distance) C4'-P energy: -4.653 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.962 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -6.700 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: 90 Temperature: 1.300000 Total energy: -97.072297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.072297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072297 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -23.027 Base-Backbone interact. energy: -1.591 local terms energy: -33.960083 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -7.441 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -91.210963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.210963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.302334 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -26.214 Base-Backbone interact. energy: -1.374 local terms energy: -27.119939 where: bonds (distance) C4'-P energy: -2.538 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -108.844257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.880903 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -30.012 Base-Backbone interact. energy: -1.604 local terms energy: -35.634219 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -107.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.617941 (E_RNA) where: Base-Base interactions energy: -67.549 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.001 local terms energy: -40.068064 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -107.513882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532856 (E_RNA) where: Base-Base interactions energy: -72.038 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.576 local terms energy: -34.918164 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -105.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.238376 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -29.203 Base-Backbone interact. energy: -1.922 local terms energy: -34.607058 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -100.459124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.459124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.460661 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.000 local terms energy: -32.637153 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -1.925 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -101.180106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.180106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.201597 (E_RNA) where: Base-Base interactions energy: -68.382 where: short stacking energy: -26.182 Base-Backbone interact. energy: -0.264 local terms energy: -32.555922 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -6.975 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -104.238241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.238241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.378552 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -27.888 Base-Backbone interact. energy: -1.187 local terms energy: -36.694606 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.575 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -8.276 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -93.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.229288 (E_RNA) where: Base-Base interactions energy: -60.440 where: short stacking energy: -25.166 Base-Backbone interact. energy: -0.482 local terms energy: -32.307697 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -0.423 tors. eta vs tors. theta energy: -6.870 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -89.747644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.747644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.935669 (E_RNA) where: Base-Base interactions energy: -65.327 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.591 local terms energy: -24.017441 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: 0.172 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -91.429776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.429776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.748465 (E_RNA) where: Base-Base interactions energy: -59.223 where: short stacking energy: -22.107 Base-Backbone interact. energy: -0.342 local terms energy: -32.183449 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -6.266 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -7.038 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -104.986153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.986153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027161 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.000 local terms energy: -36.677700 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -5.767 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -104.918893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.918893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.918893 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -27.894 Base-Backbone interact. energy: -1.332 local terms energy: -35.226815 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.722 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -5.185 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -106.745190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758572 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -30.187 Base-Backbone interact. energy: -1.087 local terms energy: -35.821116 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -103.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.360410 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -26.809 Base-Backbone interact. energy: -1.074 local terms energy: -37.904009 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -7.542 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: 92 Temperature: 1.100000 Total energy: -100.503410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.503410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.554389 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -29.751 Base-Backbone interact. energy: -1.110 local terms energy: -33.611113 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -4.159 flat angles C4'-P-C4' energy: -6.397 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -103.015712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.015712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.015712 (E_RNA) where: Base-Base interactions energy: -65.469 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.345 local terms energy: -37.201552 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_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: 92 Temperature: 1.200000 Total energy: -102.193172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.207741 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.415 local terms energy: -34.944277 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -93.181934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.181934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.198604 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.508 local terms energy: -27.782161 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -1.943 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: 92 Temperature: 1.300000 Total energy: -97.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097574 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -25.633 Base-Backbone interact. energy: -0.911 local terms energy: -36.186446 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -92.567076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.567076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568848 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.002 local terms energy: -29.973433 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -4.484 flat angles C4'-P-C4' energy: -5.188 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -8.579 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -103.424106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.424106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454950 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.002 local terms energy: -37.733829 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -8.322 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -109.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.567736 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -28.925 Base-Backbone interact. energy: -1.087 local terms energy: -38.753618 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.086 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -9.026 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -109.299066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.299066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.299066 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -28.682 Base-Backbone interact. energy: -1.813 local terms energy: -38.693761 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.771 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -7.650 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -105.507880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.507880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574289 (E_RNA) where: Base-Base interactions energy: -70.036 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.986 local terms energy: -34.552653 where: bonds (distance) C4'-P energy: -7.335 bonds (distance) P-C4' energy: -7.508 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -103.789338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.789338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.014301 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.595 local terms energy: -33.796138 where: bonds (distance) C4'-P energy: -7.050 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -2.850 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -101.375392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.377457 (E_RNA) where: Base-Base interactions energy: -64.843 where: short stacking energy: -26.996 Base-Backbone interact. energy: -0.278 local terms energy: -36.256606 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -8.521 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: 93 Temperature: 1.200000 Total energy: -99.717311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.717311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.392960 (E_RNA) where: Base-Base interactions energy: -64.344 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.010 local terms energy: -36.039022 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -99.153877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.153877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154798 (E_RNA) where: Base-Base interactions energy: -63.139 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.232 local terms energy: -35.783674 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -5.648 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -88.162702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.162702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.189604 (E_RNA) where: Base-Base interactions energy: -58.361 where: short stacking energy: -23.831 Base-Backbone interact. energy: -0.019 local terms energy: -29.810321 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -4.802 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -5.578 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -86.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.382033 (E_RNA) where: Base-Base interactions energy: -60.849 where: short stacking energy: -20.878 Base-Backbone interact. energy: -0.222 local terms energy: -25.311069 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -5.280 flat angles P-C4'-P energy: -0.023 tors. eta vs tors. theta energy: -5.780 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -108.603632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.603632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678072 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.897 local terms energy: -35.089635 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.147 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -106.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.757237 (E_RNA) where: Base-Base interactions energy: -68.031 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.010 local terms energy: -38.715841 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -7.955 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -106.563544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563544 (E_RNA) where: Base-Base interactions energy: -72.928 where: short stacking energy: -31.489 Base-Backbone interact. energy: 0.265 local terms energy: -33.900904 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -8.723 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -104.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.131427 (E_RNA) where: Base-Base interactions energy: -69.377 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.508 local terms energy: -34.246191 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.487 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -101.644862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.648162 (E_RNA) where: Base-Base interactions energy: -67.408 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.329 local terms energy: -33.911003 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -8.299 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -106.850240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.888445 (E_RNA) where: Base-Base interactions energy: -73.935 where: short stacking energy: -30.563 Base-Backbone interact. energy: -0.355 local terms energy: -32.598612 where: bonds (distance) C4'-P energy: -7.059 bonds (distance) P-C4' energy: -6.482 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -7.234 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: 94 Temperature: 1.200000 Total energy: -99.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.947034 (E_RNA) where: Base-Base interactions energy: -63.749 where: short stacking energy: -23.661 Base-Backbone interact. energy: -1.032 local terms energy: -35.166119 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -6.163 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -100.569291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.569291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727064 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.712 local terms energy: -38.425971 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -91.516461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.516461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802583 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -21.709 Base-Backbone interact. energy: 0.223 local terms energy: -31.863611 where: bonds (distance) C4'-P energy: -4.720 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -5.859 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -86.634259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.634259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.736602 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.716 local terms energy: -29.005118 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -4.339 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -4.079 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -107.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674288 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.211 local terms energy: -37.150618 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -105.784911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839462 (E_RNA) where: Base-Base interactions energy: -71.823 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.239 local terms energy: -33.777303 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -2.488 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -102.791881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874754 (E_RNA) where: Base-Base interactions energy: -70.794 where: short stacking energy: -29.814 Base-Backbone interact. energy: -0.249 local terms energy: -31.832020 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: -5.903 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -103.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.320754 (E_RNA) where: Base-Base interactions energy: -63.509 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.083 local terms energy: -39.728108 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -9.229 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: 95 Temperature: 1.100000 Total energy: -97.753413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.753413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.819505 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -25.857 Base-Backbone interact. energy: -1.242 local terms energy: -31.285578 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -5.032 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -3.877 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -99.649957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.649957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.723082 (E_RNA) where: Base-Base interactions energy: -68.146 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.002 local terms energy: -31.575410 where: bonds (distance) C4'-P energy: -5.494 bonds (distance) P-C4' energy: -6.070 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -6.936 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: 95 Temperature: 1.200000 Total energy: -101.247340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.247340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308624 (E_RNA) where: Base-Base interactions energy: -66.474 where: short stacking energy: -26.630 Base-Backbone interact. energy: -1.201 local terms energy: -33.633086 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -4.333 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -8.426 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.851754 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.718 local terms energy: -28.924937 where: bonds (distance) C4'-P energy: -3.887 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -5.171 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -95.938461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.938461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.940994 (E_RNA) where: Base-Base interactions energy: -66.825 where: short stacking energy: -22.078 Base-Backbone interact. energy: -0.067 local terms energy: -29.049102 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -3.666 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -5.641 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -93.490833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.490833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.536372 (E_RNA) where: Base-Base interactions energy: -62.424 where: short stacking energy: -27.738 Base-Backbone interact. energy: -1.104 local terms energy: -30.008185 where: bonds (distance) C4'-P energy: -3.419 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -6.950 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -108.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077200 (E_RNA) where: Base-Base interactions energy: -71.976 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.495 local terms energy: -35.606948 where: bonds (distance) C4'-P energy: -5.142 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -112.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.309904 (E_RNA) where: Base-Base interactions energy: -72.194 where: short stacking energy: -30.192 Base-Backbone interact. energy: -1.815 local terms energy: -38.300866 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -102.525434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.525434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540088 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -26.313 Base-Backbone interact. energy: -0.663 local terms energy: -36.055257 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.960 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -104.095530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.095530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.178693 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -29.013 Base-Backbone interact. energy: 1.490 local terms energy: -36.389566 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -103.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.182221 (E_RNA) where: Base-Base interactions energy: -70.857 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.002 local terms energy: -32.322640 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -3.870 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -6.835 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -96.012144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.012144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017860 (E_RNA) where: Base-Base interactions energy: -64.131 where: short stacking energy: -24.779 Base-Backbone interact. energy: 0.356 local terms energy: -32.242458 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.521239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673577 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -30.320 Base-Backbone interact. energy: -2.208 local terms energy: -32.256900 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -5.881 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -100.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.341391 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -27.597 Base-Backbone interact. energy: 0.020 local terms energy: -35.591705 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -96.695512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.695512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695512 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.106 local terms energy: -30.899157 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -6.763 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -96.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.980665 (E_RNA) where: Base-Base interactions energy: -61.805 where: short stacking energy: -22.271 Base-Backbone interact. energy: -1.775 local terms energy: -33.400491 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.032 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -5.687 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -111.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.945099 (E_RNA) where: Base-Base interactions energy: -71.597 where: short stacking energy: -29.543 Base-Backbone interact. energy: -1.802 local terms energy: -38.546111 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.991 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -9.300 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -106.541404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541404 (E_RNA) where: Base-Base interactions energy: -69.914 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.101 local terms energy: -36.525869 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.513 flat angles P-C4'-P energy: -5.233 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: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -106.503851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.503851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533349 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.335 local terms energy: -36.747199 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -105.165580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.241614 (E_RNA) where: Base-Base interactions energy: -67.971 where: short stacking energy: -29.530 Base-Backbone interact. energy: 0.142 local terms energy: -37.412501 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -8.542 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -102.227434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.227434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285319 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.455 local terms energy: -34.135068 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -7.432 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -101.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.822491 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.757 local terms energy: -35.815880 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -3.040 tors. eta vs tors. theta energy: -8.550 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -97.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.642111 (E_RNA) where: Base-Base interactions energy: -63.313 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.914 local terms energy: -33.415397 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -7.752 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -93.420425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.420425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420425 (E_RNA) where: Base-Base interactions energy: -65.490 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.001 local terms energy: -27.929197 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -5.164 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -7.506 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -95.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.136629 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -24.014 Base-Backbone interact. energy: -0.272 local terms energy: -29.607320 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -4.273 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -94.604866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.604866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678928 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -25.701 Base-Backbone interact. energy: -0.009 local terms energy: -34.450703 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -108.697464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.697464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.713166 (E_RNA) where: Base-Base interactions energy: -67.974 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.001 local terms energy: -40.738172 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -107.845912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.845912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.054118 (E_RNA) where: Base-Base interactions energy: -69.316 where: short stacking energy: -29.256 Base-Backbone interact. energy: -0.616 local terms energy: -38.122087 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -100.953765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.953765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.969335 (E_RNA) where: Base-Base interactions energy: -68.265 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.443 local terms energy: -32.261473 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -6.047 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -103.865793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.865793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.932944 (E_RNA) where: Base-Base interactions energy: -68.356 where: short stacking energy: -30.978 Base-Backbone interact. energy: -1.121 local terms energy: -34.456365 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -4.278 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -9.246 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -98.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.361902 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -25.350 Base-Backbone interact. energy: 0.176 local terms energy: -35.960900 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -7.219 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -95.005001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.005001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.133357 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.761 local terms energy: -32.155978 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -6.909 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -100.157559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.157559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.300296 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.158 local terms energy: -32.446012 where: bonds (distance) C4'-P energy: -5.452 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -7.906 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -98.640718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.640718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.640718 (E_RNA) where: Base-Base interactions energy: -65.160 where: short stacking energy: -24.671 Base-Backbone interact. energy: 0.830 local terms energy: -34.309979 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -7.074 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -93.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.008198 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -26.733 Base-Backbone interact. energy: -0.328 local terms energy: -31.332095 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.240 flat angles C4'-P-C4' energy: -5.235 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -7.800 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: 98 Temperature: 1.350000 Total energy: -91.242025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.242025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.243244 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.100 local terms energy: -27.061376 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -3.933 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -5.006 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: 99 Temperature: 0.900000 Total energy: -110.420817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.420817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.447852 (E_RNA) where: Base-Base interactions energy: -71.304 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.824 local terms energy: -38.320250 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -9.311 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -108.243800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.243800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.243800 (E_RNA) where: Base-Base interactions energy: -70.081 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.257 local terms energy: -37.906249 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -103.701982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.701982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.701982 (E_RNA) where: Base-Base interactions energy: -65.856 where: short stacking energy: -21.385 Base-Backbone interact. energy: -1.867 local terms energy: -35.978804 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -5.558 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: 99 Temperature: 1.050000 Total energy: -102.503342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.503342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706562 (E_RNA) where: Base-Base interactions energy: -69.078 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.474 local terms energy: -33.154640 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -6.748 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: 99 Temperature: 1.100000 Total energy: -103.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.549980 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.099 local terms energy: -34.731022 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -4.747 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -8.716 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -102.911768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.911768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923485 (E_RNA) where: Base-Base interactions energy: -70.400 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.918 local terms energy: -31.605771 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -95.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668453 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.174 local terms energy: -30.832730 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.699 flat angles C4'-P-C4' energy: -6.255 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -7.427 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.453899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.453899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.548243 (E_RNA) where: Base-Base interactions energy: -66.182 where: short stacking energy: -25.412 Base-Backbone interact. energy: -0.000 local terms energy: -29.365542 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.553 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -99.279485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.279485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.425525 (E_RNA) where: Base-Base interactions energy: -65.881 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.460 local terms energy: -33.084855 where: bonds (distance) C4'-P energy: -6.358 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -2.086 tors. eta vs tors. theta energy: -9.032 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: 99 Temperature: 1.350000 Total energy: -92.867393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.867393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.875708 (E_RNA) where: Base-Base interactions energy: -59.982 where: short stacking energy: -22.485 Base-Backbone interact. energy: -0.040 local terms energy: -32.853948 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -2.596 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: 100 Temperature: 0.900000 Total energy: -105.663386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.663386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737444 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.687 local terms energy: -34.551643 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -105.529715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.543478 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -30.667 Base-Backbone interact. energy: -1.468 local terms energy: -34.553226 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -4.360 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -8.992 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -106.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.383691 (E_RNA) where: Base-Base interactions energy: -72.482 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.967 local terms energy: -32.934179 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -4.991 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.480 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -103.476074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.476074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.476074 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -30.088 Base-Backbone interact. energy: -1.127 local terms energy: -33.175774 where: bonds (distance) C4'-P energy: -7.212 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -105.134118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.134118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.312614 (E_RNA) where: Base-Base interactions energy: -67.585 where: short stacking energy: -29.878 Base-Backbone interact. energy: -1.006 local terms energy: -36.721600 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -101.874160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.874160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.878412 (E_RNA) where: Base-Base interactions energy: -69.468 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.024 local terms energy: -32.386518 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.356 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -6.450 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -93.465803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.469756 (E_RNA) where: Base-Base interactions energy: -59.345 where: short stacking energy: -28.808 Base-Backbone interact. energy: -0.010 local terms energy: -34.115333 where: bonds (distance) C4'-P energy: -4.952 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -6.296 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: 100 Temperature: 1.250000 Total energy: -99.958854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.958854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.097262 (E_RNA) where: Base-Base interactions energy: -62.011 where: short stacking energy: -25.213 Base-Backbone interact. energy: -0.170 local terms energy: -37.916162 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -7.315 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -89.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.766820 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.475 local terms energy: -31.398943 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -6.279 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -6.431 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -88.489157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.489157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.630295 (E_RNA) where: Base-Base interactions energy: -56.180 where: short stacking energy: -24.090 Base-Backbone interact. energy: -0.439 local terms energy: -32.011265 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -106.925600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.925600 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.014 local terms energy: -35.872582 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -8.300 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -104.236791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.236791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.236791 (E_RNA) where: Base-Base interactions energy: -68.372 where: short stacking energy: -29.685 Base-Backbone interact. energy: -1.356 local terms energy: -34.509026 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -5.331 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -106.565606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.565606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.565606 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -31.224 Base-Backbone interact. energy: -1.229 local terms energy: -31.973790 where: bonds (distance) C4'-P energy: -3.592 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_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: 101 Temperature: 1.050000 Total energy: -102.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678807 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -32.039 Base-Backbone interact. energy: -1.245 local terms energy: -32.957089 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -7.021 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -99.890153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.890153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973374 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -28.500 Base-Backbone interact. energy: -0.803 local terms energy: -32.955337 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -4.327 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -7.895 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -96.755524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.755524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846091 (E_RNA) where: Base-Base interactions energy: -64.131 where: short stacking energy: -25.818 Base-Backbone interact. energy: -1.337 local terms energy: -31.378197 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -100.539499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.549172 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -26.987 Base-Backbone interact. energy: -1.145 local terms energy: -34.480864 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -6.700 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -96.323658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.323658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374408 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.002 local terms energy: -29.997884 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -98.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813311 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -25.576 Base-Backbone interact. energy: -0.028 local terms energy: -33.352632 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.234 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -87.958070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.958070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.969139 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.000 local terms energy: -28.555995 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -5.742 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -5.581 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1385090 moves confirmed later: 1564918 all moves confirmed: 2950008 percent of confirmed moves: 1.843755 current total energy: -81.153239 recalc. total energy: -81.153239 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1341172 moves confirmed later: 1503564 all moves confirmed: 2844736 percent of confirmed moves: 1.777960 current total energy: -85.240442 recalc. total energy: -85.240442 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1294869 moves confirmed later: 1451801 all moves confirmed: 2746670 percent of confirmed moves: 1.716669 current total energy: -76.540968 recalc. total energy: -76.540968 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1235090 moves confirmed later: 1374939 all moves confirmed: 2610029 percent of confirmed moves: 1.631268 current total energy: -97.141060 recalc. total energy: -97.141060 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1350096 moves confirmed later: 1520923 all moves confirmed: 2871019 percent of confirmed moves: 1.794387 current total energy: -75.718473 recalc. total energy: -75.718473 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1292523 moves confirmed later: 1446591 all moves confirmed: 2739114 percent of confirmed moves: 1.711946 current total energy: -61.502410 recalc. total energy: -61.502410 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1369395 moves confirmed later: 1530444 all moves confirmed: 2899839 percent of confirmed moves: 1.812399 current total energy: -64.698193 recalc. total energy: -64.698193 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1347507 moves confirmed later: 1515850 all moves confirmed: 2863357 percent of confirmed moves: 1.789598 current total energy: -71.870282 recalc. total energy: -71.870282 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1310931 moves confirmed later: 1472416 all moves confirmed: 2783347 percent of confirmed moves: 1.739592 current total energy: -38.148744 recalc. total energy: -38.148744 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1314216 moves confirmed later: 1468649 all moves confirmed: 2782865 percent of confirmed moves: 1.739291 current total energy: -47.899862 recalc. total energy: -47.899862 out arg RESULTS//1/Tetraloop_10_steps-244684d3_01 Time of doing 1600000 iterations: 153.592 seconds